REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2f9i_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLDFEKPLFE IRNKIEXXXX XXXXXXXXXX XXXDMLEASL ERETKKIYTN DATA SEQUENCE LKPWDRVQIA RLQERPTTLD YIPYIFDSFM ELHGDRNFRD DPAMIGGIGF DATA SEQUENCE LNGRAVTVIG QQRGKDTKDN IYRNFGMAHP EGYRKALRLM KQAEKFNRPI DATA SEQUENCE FTFIDTKGAY PGKAAEERGQ SESIATNLIE MASLKVPVIA IVIGEGGSGG DATA SEQUENCE ALGIGIANKV LMLENSTYSV ISPEGAAALL WKDSNLAKIA AETMKITAHD DATA SEQUENCE IKQLGIIDDV ISEPLGGAHK DIEQQALAIK SAFVAQLDSL ESLSRDEIAN DATA SEQUENCE DRFEKFRNIG SYIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 L N 2.887 123.995 121.223 -0.191 0.000 2.475 2 L HA 0.401 4.740 4.340 -0.001 0.000 0.250 2 L C 1.960 178.676 176.870 -0.257 0.000 1.224 2 L CA 1.129 55.817 54.840 -0.253 0.000 0.821 2 L CB 0.745 42.513 42.059 -0.485 0.000 1.141 2 L HN 1.081 nan 8.230 nan 0.000 0.494 3 D N 0.490 120.816 120.400 -0.124 0.000 2.091 3 D HA -0.250 4.390 4.640 -0.001 0.000 0.199 3 D C 1.864 178.140 176.300 -0.039 0.000 0.980 3 D CA 1.481 55.474 54.000 -0.013 0.000 0.831 3 D CB -0.535 40.345 40.800 0.133 0.000 0.987 3 D HN 0.557 nan 8.370 nan 0.000 0.460 4 F N 0.892 120.856 119.950 0.024 0.000 2.583 4 F HA 0.149 4.675 4.527 -0.002 0.000 0.297 4 F C 1.592 177.363 175.800 -0.050 0.000 1.131 4 F CA 0.406 58.396 58.000 -0.017 0.000 1.467 4 F CB -0.632 38.343 39.000 -0.042 0.000 1.097 4 F HN -0.110 nan 8.300 nan 0.000 0.586 5 E N 0.687 120.602 120.200 -0.475 0.000 2.479 5 E HA 0.033 4.382 4.350 -0.001 0.000 0.193 5 E C 2.184 178.714 176.600 -0.118 0.000 1.049 5 E CA 0.457 56.688 56.400 -0.282 0.000 0.870 5 E CB 0.004 29.505 29.700 -0.332 0.000 0.944 5 E HN 0.623 nan 8.360 nan 0.000 0.492 6 K N 1.696 122.044 120.400 -0.086 0.000 2.063 6 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 6 K C -0.379 176.212 176.600 -0.014 0.000 1.048 6 K CA 1.416 57.681 56.287 -0.037 0.000 0.928 6 K CB -1.938 30.552 32.500 -0.016 0.000 0.713 6 K HN 0.048 nan 8.250 nan 0.000 0.442 7 P HA -0.181 nan 4.420 nan 0.000 0.216 7 P C 1.305 178.609 177.300 0.007 0.000 1.157 7 P CA 1.161 64.266 63.100 0.007 0.000 0.880 7 P CB -0.096 31.613 31.700 0.015 0.000 0.791 8 L N -3.399 117.828 121.223 0.007 0.000 2.275 8 L HA -0.123 4.217 4.340 -0.001 0.000 0.215 8 L C 2.906 179.781 176.870 0.009 0.000 1.119 8 L CA 1.532 56.382 54.840 0.017 0.000 0.790 8 L CB -1.304 40.776 42.059 0.035 0.000 0.919 8 L HN -0.043 nan 8.230 nan 0.000 0.443 9 F N 0.570 120.518 119.950 -0.003 0.000 2.234 9 F HA 0.010 4.536 4.527 -0.001 0.000 0.296 9 F C 2.729 178.529 175.800 -0.000 0.000 1.089 9 F CA 1.494 59.491 58.000 -0.004 0.000 1.343 9 F CB -1.055 37.936 39.000 -0.014 0.000 1.040 9 F HN 0.258 nan 8.300 nan 0.000 0.498 10 E N 0.714 120.915 120.200 0.001 0.000 2.047 10 E HA -0.001 4.349 4.350 -0.001 0.000 0.191 10 E C 2.403 179.007 176.600 0.006 0.000 0.987 10 E CA 2.253 58.655 56.400 0.003 0.000 0.799 10 E CB -1.572 28.131 29.700 0.004 0.000 0.752 10 E HN 1.251 nan 8.360 nan 0.000 0.449 11 I N 1.220 121.795 120.570 0.008 0.000 2.226 11 I HA 0.152 4.322 4.170 -0.001 0.000 0.245 11 I C 2.979 179.102 176.117 0.010 0.000 1.100 11 I CA 2.834 64.140 61.300 0.010 0.000 1.374 11 I CB -1.979 36.029 38.000 0.014 0.000 1.057 11 I HN 0.671 nan 8.210 nan 0.000 0.413 12 R N 1.077 121.583 120.500 0.010 0.000 2.285 12 R HA -0.011 4.329 4.340 -0.001 0.000 0.213 12 R C 1.985 178.289 176.300 0.007 0.000 1.068 12 R CA 1.974 58.080 56.100 0.010 0.000 1.004 12 R CB -2.516 27.791 30.300 0.011 0.000 0.873 12 R HN 1.055 nan 8.270 nan 0.000 0.467 13 N N 0.060 118.763 118.700 0.006 0.000 2.395 13 N HA 0.065 4.805 4.740 -0.001 0.000 0.175 13 N C 1.835 177.347 175.510 0.004 0.000 1.029 13 N CA 1.024 54.076 53.050 0.004 0.000 0.897 13 N CB -0.101 38.388 38.487 0.003 0.000 0.991 13 N HN 0.731 nan 8.380 nan 0.000 0.441 14 K N 0.147 120.550 120.400 0.005 0.000 2.827 14 K HA 0.768 5.088 4.320 -0.001 0.000 0.222 14 K C 1.012 177.616 176.600 0.005 0.000 1.114 14 K CA 0.399 56.689 56.287 0.005 0.000 1.206 14 K CB -1.302 31.202 32.500 0.005 0.000 1.035 14 K HN 0.873 nan 8.250 nan 0.000 0.464 15 I N -1.471 119.102 120.570 0.005 0.000 3.694 15 I HA 0.613 4.783 4.170 -0.001 0.000 0.259 15 I C 1.417 177.536 176.117 0.005 0.000 1.070 15 I CA 0.666 61.969 61.300 0.006 0.000 1.833 15 I CB -0.828 37.176 38.000 0.007 0.000 1.648 15 I HN 0.563 nan 8.210 nan 0.000 0.431 35 M N 1.613 121.217 119.600 0.006 0.000 2.077 35 M HA 0.185 4.665 4.480 -0.001 0.000 0.261 35 M C 1.240 177.544 176.300 0.008 0.000 1.070 35 M CA 1.689 56.993 55.300 0.006 0.000 1.125 35 M CB -0.429 32.175 32.600 0.006 0.000 1.339 35 M HN 0.603 nan 8.290 nan 0.000 0.409 36 L N -0.103 121.125 121.223 0.008 0.000 2.012 36 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 36 L C 2.280 179.157 176.870 0.011 0.000 1.073 36 L CA 1.760 56.605 54.840 0.009 0.000 0.748 36 L CB -0.893 41.171 42.059 0.008 0.000 0.891 36 L HN 0.394 nan 8.230 nan 0.000 0.431 37 E N 0.029 120.235 120.200 0.010 0.000 2.065 37 E HA -0.306 4.044 4.350 -0.001 0.000 0.201 37 E C 2.247 178.855 176.600 0.013 0.000 1.016 37 E CA 1.447 57.853 56.400 0.011 0.000 0.818 37 E CB -0.328 29.378 29.700 0.008 0.000 0.749 37 E HN 0.554 nan 8.360 nan 0.000 0.453 38 A N 0.707 123.534 122.820 0.011 0.000 1.972 38 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 38 A C 2.312 179.906 177.584 0.016 0.000 1.169 38 A CA 1.498 53.542 52.037 0.012 0.000 0.635 38 A CB -0.353 18.653 19.000 0.010 0.000 0.810 38 A HN 0.107 nan 8.150 nan 0.000 0.446 39 S N -0.753 114.957 115.700 0.015 0.000 2.355 39 S HA -0.097 4.372 4.470 -0.001 0.000 0.222 39 S C 1.865 176.479 174.600 0.023 0.000 1.031 39 S CA 1.281 59.492 58.200 0.017 0.000 0.993 39 S CB -0.386 62.823 63.200 0.015 0.000 0.859 39 S HN 0.475 nan 8.310 nan 0.000 0.453 40 L N 2.204 123.441 121.223 0.023 0.000 2.013 40 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 40 L C 2.276 179.170 176.870 0.040 0.000 1.073 40 L CA 2.136 56.994 54.840 0.030 0.000 0.753 40 L CB -0.715 41.360 42.059 0.026 0.000 0.890 40 L HN 0.398 nan 8.230 nan 0.000 0.432 41 E N -1.026 119.194 120.200 0.034 0.000 2.077 41 E HA -0.308 4.042 4.350 -0.001 0.000 0.193 41 E C 2.327 178.953 176.600 0.043 0.000 0.989 41 E CA 1.018 57.440 56.400 0.037 0.000 0.800 41 E CB -0.099 29.616 29.700 0.025 0.000 0.746 41 E HN 0.339 nan 8.360 nan 0.000 0.452 42 R N 1.032 121.553 120.500 0.035 0.000 2.081 42 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 42 R C 2.018 178.344 176.300 0.043 0.000 1.131 42 R CA 1.905 58.025 56.100 0.034 0.000 0.960 42 R CB -0.395 29.919 30.300 0.025 0.000 0.856 42 R HN 0.089 nan 8.270 nan 0.000 0.436 43 E N -0.803 119.423 120.200 0.043 0.000 2.152 43 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 43 E C 1.601 178.242 176.600 0.068 0.000 0.983 43 E CA 1.753 58.180 56.400 0.044 0.000 0.818 43 E CB -0.226 29.496 29.700 0.036 0.000 0.758 43 E HN 0.378 nan 8.360 nan 0.000 0.467 44 T N 0.250 114.863 114.554 0.099 0.000 2.674 44 T HA -0.163 4.187 4.350 -0.001 0.000 0.265 44 T C 1.812 176.649 174.700 0.227 0.000 1.039 44 T CA 1.646 63.858 62.100 0.186 0.000 1.150 44 T CB -0.217 68.754 68.868 0.171 0.000 0.864 44 T HN 0.154 nan 8.240 nan 0.000 0.427 45 K N 0.719 121.206 120.400 0.144 0.000 2.097 45 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 45 K C 2.318 178.982 176.600 0.108 0.000 1.049 45 K CA 1.008 57.372 56.287 0.128 0.000 0.933 45 K CB 0.056 32.600 32.500 0.075 0.000 0.717 45 K HN -0.004 nan 8.250 nan 0.000 0.442 46 K N 1.007 121.450 120.400 0.072 0.000 2.002 46 K HA -0.117 4.203 4.320 -0.001 0.000 0.209 46 K C 2.131 178.745 176.600 0.022 0.000 1.048 46 K CA 1.469 57.780 56.287 0.040 0.000 0.930 46 K CB -0.448 32.068 32.500 0.027 0.000 0.714 46 K HN 0.257 nan 8.250 nan 0.000 0.438 47 I N -0.205 120.366 120.570 0.003 0.000 2.163 47 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 47 I C 1.812 177.826 176.117 -0.171 0.000 1.085 47 I CA 1.461 62.702 61.300 -0.098 0.000 1.347 47 I CB -0.279 37.634 38.000 -0.144 0.000 1.044 47 I HN 0.110 nan 8.210 nan 0.000 0.408 48 Y N 0.153 120.501 120.300 0.079 0.000 2.529 48 Y HA -0.023 4.526 4.550 -0.001 0.000 0.290 48 Y C 2.162 178.079 175.900 0.028 0.000 1.177 48 Y CA 0.628 58.766 58.100 0.063 0.000 1.305 48 Y CB -0.230 38.279 38.460 0.082 0.000 1.047 48 Y HN 0.073 nan 8.280 nan 0.000 0.522 49 T N -1.047 113.581 114.554 0.123 0.000 3.054 49 T HA 0.100 4.450 4.350 -0.001 0.000 0.255 49 T C 0.730 175.446 174.700 0.027 0.000 1.035 49 T CA 0.219 62.363 62.100 0.073 0.000 0.941 49 T CB 0.021 68.922 68.868 0.056 0.000 1.026 49 T HN 0.238 nan 8.240 nan 0.000 0.533 50 N N 1.628 120.328 118.700 -0.001 0.000 2.571 50 N HA 0.267 5.006 4.740 -0.001 0.000 0.298 50 N C -0.676 174.793 175.510 -0.068 0.000 1.671 50 N CA -0.119 52.914 53.050 -0.029 0.000 0.900 50 N CB 0.883 39.354 38.487 -0.027 0.000 1.365 50 N HN 0.334 nan 8.380 nan 0.000 0.493 51 L N 1.320 122.495 121.223 -0.080 0.000 2.490 51 L HA 0.083 4.423 4.340 -0.001 0.000 0.274 51 L C 0.841 177.642 176.870 -0.114 0.000 1.201 51 L CA 0.438 55.178 54.840 -0.166 0.000 0.869 51 L CB 0.438 42.410 42.059 -0.146 0.000 1.123 51 L HN -0.117 nan 8.230 nan 0.000 0.484 52 K N 3.903 124.215 120.400 -0.148 0.000 2.087 52 K HA 0.260 4.580 4.320 -0.001 0.000 0.255 52 K C -1.710 174.877 176.600 -0.022 0.000 0.988 52 K CA -1.663 54.591 56.287 -0.055 0.000 0.915 52 K CB 0.628 33.113 32.500 -0.026 0.000 1.043 52 K HN 0.201 nan 8.250 nan 0.000 0.457 53 P HA -0.254 nan 4.420 nan 0.000 0.217 53 P C 0.693 178.072 177.300 0.132 0.000 1.158 53 P CA 1.396 64.552 63.100 0.093 0.000 0.887 53 P CB 0.043 31.819 31.700 0.127 0.000 0.792 54 W N 0.413 121.697 121.300 -0.027 0.000 2.425 54 W HA -0.129 4.531 4.660 -0.001 0.000 0.277 54 W C 0.963 177.467 176.519 -0.025 0.000 1.231 54 W CA 1.118 58.459 57.345 -0.007 0.000 1.248 54 W CB -0.200 29.263 29.460 0.006 0.000 1.117 54 W HN -0.008 nan 8.180 nan 0.000 0.568 55 D N 0.036 120.367 120.400 -0.115 0.000 2.097 55 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 55 D C 2.179 178.293 176.300 -0.310 0.000 0.984 55 D CA 1.462 55.207 54.000 -0.425 0.000 0.826 55 D CB -0.465 39.796 40.800 -0.897 0.000 0.973 55 D HN 0.236 nan 8.370 nan 0.000 0.460 56 R N 0.524 120.905 120.500 -0.199 0.000 2.091 56 R HA -0.082 4.258 4.340 -0.001 0.000 0.238 56 R C 2.430 178.664 176.300 -0.109 0.000 1.136 56 R CA 0.743 56.786 56.100 -0.094 0.000 0.959 56 R CB -0.575 29.705 30.300 -0.034 0.000 0.856 56 R HN 0.089 nan 8.270 nan 0.000 0.437 57 V N 1.502 121.297 119.914 -0.198 0.000 2.332 57 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 57 V C 2.310 178.200 176.094 -0.341 0.000 1.055 57 V CA 1.839 63.962 62.300 -0.296 0.000 1.038 57 V CB -0.512 31.023 31.823 -0.480 0.000 0.651 57 V HN 0.393 nan 8.190 nan 0.000 0.450 58 Q N -0.772 118.789 119.800 -0.398 0.000 2.119 58 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 58 Q C 2.260 178.233 176.000 -0.046 0.000 0.972 58 Q CA 1.488 57.157 55.803 -0.224 0.000 0.847 58 Q CB -0.170 28.500 28.738 -0.113 0.000 0.903 58 Q HN 0.599 nan 8.270 nan 0.000 0.433 59 I N 0.635 121.220 120.570 0.025 0.000 2.252 59 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 59 I C 2.421 178.549 176.117 0.017 0.000 1.102 59 I CA 0.919 62.268 61.300 0.083 0.000 1.385 59 I CB -0.394 37.708 38.000 0.170 0.000 1.064 59 I HN 0.132 nan 8.210 nan 0.000 0.414 60 A N 0.825 123.642 122.820 -0.005 0.000 1.978 60 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 60 A C 2.261 179.840 177.584 -0.009 0.000 1.170 60 A CA 1.514 53.552 52.037 0.001 0.000 0.636 60 A CB -0.535 18.461 19.000 -0.006 0.000 0.810 60 A HN 0.379 nan 8.150 nan 0.000 0.448 61 R N -0.859 119.618 120.500 -0.039 0.000 2.310 61 R HA 0.296 4.636 4.340 -0.001 0.000 0.202 61 R C -0.321 175.966 176.300 -0.022 0.000 0.933 61 R CA -0.341 55.743 56.100 -0.027 0.000 1.054 61 R CB -0.198 30.069 30.300 -0.056 0.000 0.985 61 R HN 0.406 nan 8.270 nan 0.000 0.489 62 L N 1.557 122.749 121.223 -0.051 0.000 2.485 62 L HA -0.069 4.271 4.340 -0.001 0.000 0.275 62 L C 1.792 178.627 176.870 -0.059 0.000 1.207 62 L CA -0.082 54.705 54.840 -0.088 0.000 0.855 62 L CB 0.639 42.565 42.059 -0.221 0.000 1.114 62 L HN 0.058 nan 8.230 nan 0.000 0.485 63 Q N 2.339 122.116 119.800 -0.039 0.000 2.112 63 Q HA -0.233 4.106 4.340 -0.001 0.000 0.206 63 Q C 1.552 177.528 176.000 -0.040 0.000 0.987 63 Q CA 2.172 57.967 55.803 -0.014 0.000 0.858 63 Q CB 0.043 28.779 28.738 -0.003 0.000 0.905 63 Q HN 0.663 nan 8.270 nan 0.000 0.420 64 E N -0.147 120.003 120.200 -0.084 0.000 2.476 64 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 64 E C -0.107 176.451 176.600 -0.071 0.000 1.064 64 E CA -0.159 56.197 56.400 -0.073 0.000 0.866 64 E CB -0.210 29.456 29.700 -0.056 0.000 0.952 64 E HN 0.109 nan 8.360 nan 0.000 0.492 65 R N 2.894 123.342 120.500 -0.087 0.000 2.485 65 R HA 0.028 4.368 4.340 -0.001 0.000 0.304 65 R C -2.308 173.982 176.300 -0.018 0.000 0.934 65 R CA -0.959 55.130 56.100 -0.018 0.000 1.102 65 R CB -0.152 30.149 30.300 0.003 0.000 0.906 65 R HN -0.043 nan 8.270 nan 0.000 0.407 66 P HA 0.025 nan 4.420 nan 0.000 0.267 66 P C -0.711 176.445 177.300 -0.240 0.000 1.200 66 P CA 0.021 62.975 63.100 -0.242 0.000 0.772 66 P CB 0.877 32.265 31.700 -0.520 0.000 0.855 67 T N -1.742 112.644 114.554 -0.280 0.000 2.910 67 T HA 0.255 4.604 4.350 -0.001 0.000 0.279 67 T C 1.268 175.857 174.700 -0.186 0.000 0.989 67 T CA -0.338 61.678 62.100 -0.141 0.000 0.968 67 T CB 0.107 68.915 68.868 -0.100 0.000 1.135 67 T HN 0.192 nan 8.240 nan 0.000 0.562 68 T N 0.752 115.245 114.554 -0.103 0.000 2.746 68 T HA -0.013 4.336 4.350 -0.001 0.000 0.267 68 T C 1.855 176.350 174.700 -0.341 0.000 1.039 68 T CA 1.272 63.203 62.100 -0.281 0.000 1.142 68 T CB -0.535 68.178 68.868 -0.258 0.000 0.866 68 T HN 0.451 nan 8.240 nan 0.000 0.444 69 L N 0.784 121.873 121.223 -0.223 0.000 2.376 69 L HA -0.048 4.292 4.340 -0.001 0.000 0.219 69 L C 2.330 179.102 176.870 -0.164 0.000 1.133 69 L CA 0.747 55.473 54.840 -0.189 0.000 0.816 69 L CB -0.456 41.545 42.059 -0.097 0.000 0.933 69 L HN 0.203 nan 8.230 nan 0.000 0.449 70 D N -0.411 119.867 120.400 -0.204 0.000 2.097 70 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 70 D C 2.052 178.310 176.300 -0.070 0.000 0.984 70 D CA 1.553 55.435 54.000 -0.197 0.000 0.826 70 D CB 0.018 40.596 40.800 -0.371 0.000 0.973 70 D HN 0.285 nan 8.370 nan 0.000 0.460 71 Y N 1.154 121.452 120.300 -0.003 0.000 2.286 71 Y HA 0.035 4.584 4.550 -0.001 0.000 0.293 71 Y C 2.460 178.381 175.900 0.035 0.000 1.124 71 Y CA -0.123 58.012 58.100 0.059 0.000 1.178 71 Y CB -0.633 37.839 38.460 0.020 0.000 1.010 71 Y HN -0.069 nan 8.280 nan 0.000 0.536 72 I N 0.437 121.021 120.570 0.023 0.000 2.113 72 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 72 I C -0.566 175.585 176.117 0.056 0.000 1.064 72 I CA 1.668 62.973 61.300 0.009 0.000 1.320 72 I CB -1.553 36.191 38.000 -0.426 0.000 1.028 72 I HN 0.158 nan 8.210 nan 0.000 0.406 73 P HA -0.173 nan 4.420 nan 0.000 0.218 73 P C 1.189 178.390 177.300 -0.166 0.000 1.148 73 P CA 1.580 64.604 63.100 -0.127 0.000 0.822 73 P CB -0.123 31.407 31.700 -0.283 0.000 0.784 74 Y N -1.587 118.717 120.300 0.007 0.000 2.457 74 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 74 Y C 2.170 178.017 175.900 -0.088 0.000 1.125 74 Y CA 0.730 58.818 58.100 -0.021 0.000 1.254 74 Y CB -0.606 37.853 38.460 -0.001 0.000 1.012 74 Y HN -0.056 nan 8.280 nan 0.000 0.555 75 I N -2.493 118.066 120.570 -0.019 0.000 2.947 75 I HA 0.025 4.194 4.170 -0.001 0.000 0.263 75 I C -0.288 175.540 176.117 -0.483 0.000 1.130 75 I CA 0.225 61.311 61.300 -0.356 0.000 1.448 75 I CB 0.186 37.799 38.000 -0.644 0.000 1.222 75 I HN -0.178 nan 8.210 nan 0.000 0.453 76 F N 1.015 121.012 119.950 0.078 0.000 2.470 76 F HA 0.397 4.924 4.527 0.000 0.000 0.329 76 F C -0.070 175.811 175.800 0.135 0.000 1.072 76 F CA -0.970 57.096 58.000 0.110 0.000 0.989 76 F CB 0.819 39.889 39.000 0.117 0.000 1.193 76 F HN -0.150 nan 8.300 nan 0.000 0.481 77 D N 0.173 120.803 120.400 0.384 0.000 2.198 77 D HA 0.248 4.888 4.640 -0.001 0.000 0.247 77 D C -0.117 176.404 176.300 0.368 0.000 1.010 77 D CA -0.154 54.027 54.000 0.302 0.000 0.880 77 D CB 1.717 42.661 40.800 0.241 0.000 1.209 77 D HN 0.574 nan 8.370 nan 0.000 0.451 78 S N 0.383 116.247 115.700 0.273 0.000 3.641 78 S HA -0.268 4.202 4.470 -0.001 0.000 0.346 78 S C 0.185 174.896 174.600 0.185 0.000 1.074 78 S CA 0.126 58.464 58.200 0.230 0.000 1.026 78 S CB -1.757 61.632 63.200 0.315 0.000 0.908 78 S HN 0.488 nan 8.310 nan 0.000 0.479 79 F N 1.924 121.919 119.950 0.074 0.000 2.578 79 F HA 0.421 4.948 4.527 -0.000 0.000 0.381 79 F C 0.416 176.205 175.800 -0.018 0.000 1.069 79 F CA 0.188 58.195 58.000 0.012 0.000 1.231 79 F CB 0.369 39.386 39.000 0.028 0.000 1.086 79 F HN 0.336 nan 8.300 nan 0.000 0.564 80 M N 7.196 126.300 119.600 -0.828 0.000 2.125 80 M HA 0.262 4.741 4.480 -0.001 0.000 0.321 80 M C -0.691 175.005 176.300 -1.007 0.000 0.983 80 M CA -0.510 54.392 55.300 -0.663 0.000 0.934 80 M CB 0.953 33.340 32.600 -0.355 0.000 1.542 80 M HN 0.740 nan 8.290 nan 0.000 0.424 81 E N 4.601 124.374 120.200 -0.712 0.000 2.360 81 E HA 0.347 4.697 4.350 -0.001 0.000 0.269 81 E C -1.648 174.728 176.600 -0.372 0.000 1.022 81 E CA -0.106 55.998 56.400 -0.494 0.000 0.887 81 E CB 0.835 30.455 29.700 -0.132 0.000 0.990 81 E HN 0.703 nan 8.360 nan 0.000 0.426 82 L N 3.895 124.879 121.223 -0.397 0.000 2.362 82 L HA 0.442 4.782 4.340 -0.001 0.000 0.271 82 L C -0.775 175.856 176.870 -0.399 0.000 1.002 82 L CA -0.907 53.768 54.840 -0.275 0.000 0.818 82 L CB 1.788 43.739 42.059 -0.179 0.000 1.298 82 L HN 0.643 nan 8.230 nan 0.000 0.420 83 H N 0.544 119.595 119.070 -0.032 0.000 2.621 83 H HA 0.783 5.339 4.556 -0.001 0.000 0.360 83 H C 0.199 175.521 175.328 -0.011 0.000 1.163 83 H CA 0.158 56.197 56.048 -0.015 0.000 1.194 83 H CB 2.098 31.852 29.762 -0.014 0.000 1.649 83 H HN 0.821 nan 8.280 nan 0.000 0.532 84 G N 1.402 110.264 108.800 0.105 0.000 2.690 84 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 84 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 84 G C -0.143 174.787 174.900 0.050 0.000 1.277 84 G CA -0.113 45.029 45.100 0.070 0.000 0.799 84 G HN 0.799 nan 8.290 nan 0.000 0.613 85 D N -0.322 120.113 120.400 0.059 0.000 2.398 85 D HA 0.120 4.759 4.640 -0.001 0.000 0.210 85 D C 1.402 177.739 176.300 0.061 0.000 1.094 85 D CA -0.075 53.964 54.000 0.065 0.000 0.839 85 D CB 0.076 40.931 40.800 0.092 0.000 0.963 85 D HN 0.679 nan 8.370 nan 0.000 0.506 86 R N -0.391 120.140 120.500 0.051 0.000 3.758 86 R HA -0.248 4.092 4.340 -0.001 0.000 0.299 86 R C 0.064 176.397 176.300 0.054 0.000 1.182 86 R CA 1.115 57.240 56.100 0.042 0.000 0.809 86 R CB -2.848 27.474 30.300 0.036 0.000 1.249 86 R HN 0.474 nan 8.270 nan 0.000 0.497 87 N N -2.056 116.691 118.700 0.079 0.000 2.268 87 N HA 0.174 4.913 4.740 -0.001 0.000 0.256 87 N C 0.608 176.234 175.510 0.192 0.000 1.090 87 N CA 0.616 53.737 53.050 0.118 0.000 0.806 87 N CB 0.430 38.994 38.487 0.128 0.000 1.644 87 N HN 0.094 nan 8.380 nan 0.000 0.544 88 F N -0.237 119.724 119.950 0.018 0.000 2.229 88 F HA 0.497 5.023 4.527 -0.001 0.000 0.319 88 F C -0.586 175.216 175.800 0.003 0.000 0.865 88 F CA -0.101 57.907 58.000 0.014 0.000 1.087 88 F CB 0.716 39.730 39.000 0.023 0.000 1.159 88 F HN -0.146 nan 8.300 nan 0.000 0.669 89 R N 0.461 121.006 120.500 0.074 0.000 2.687 89 R HA 0.233 4.572 4.340 -0.001 0.000 0.265 89 R C -2.206 174.124 176.300 0.050 0.000 1.048 89 R CA -0.620 55.478 56.100 -0.004 0.000 0.884 89 R CB 1.355 31.708 30.300 0.088 0.000 1.258 89 R HN 0.044 nan 8.270 nan 0.000 0.469 90 D N 1.291 121.701 120.400 0.017 0.000 2.339 90 D HA 0.079 4.718 4.640 -0.001 0.000 0.241 90 D C -0.994 175.315 176.300 0.015 0.000 1.183 90 D CA -0.058 53.971 54.000 0.048 0.000 0.859 90 D CB 0.994 41.848 40.800 0.089 0.000 1.067 90 D HN 0.284 nan 8.370 nan 0.000 0.484 91 D N 4.264 124.668 120.400 0.007 0.000 2.325 91 D HA 0.136 4.776 4.640 -0.001 0.000 0.251 91 D C -1.725 174.527 176.300 -0.080 0.000 1.196 91 D CA -2.161 51.811 54.000 -0.046 0.000 0.866 91 D CB 1.728 42.513 40.800 -0.025 0.000 1.101 91 D HN 0.229 nan 8.370 nan 0.000 0.476 92 P HA -0.034 nan 4.420 nan 0.000 0.220 92 P C 0.698 177.879 177.300 -0.200 0.000 1.148 92 P CA 0.779 63.707 63.100 -0.287 0.000 0.803 92 P CB 0.271 31.509 31.700 -0.770 0.000 0.782 93 A N -2.085 120.643 122.820 -0.152 0.000 2.167 93 A HA 0.130 4.449 4.320 -0.001 0.000 0.214 93 A C 1.142 178.685 177.584 -0.069 0.000 1.151 93 A CA 0.667 52.650 52.037 -0.090 0.000 0.735 93 A CB -0.727 18.245 19.000 -0.046 0.000 0.802 93 A HN 0.164 nan 8.150 nan 0.000 0.467 94 M N 0.459 120.010 119.600 -0.081 0.000 2.142 94 M HA 0.588 5.068 4.480 -0.001 0.000 0.299 94 M C -0.953 175.319 176.300 -0.046 0.000 0.960 94 M CA -1.269 53.983 55.300 -0.080 0.000 0.920 94 M CB 1.303 33.813 32.600 -0.151 0.000 1.541 94 M HN 0.292 nan 8.290 nan 0.000 0.429 95 I N 1.955 122.512 120.570 -0.021 0.000 2.863 95 I HA 1.131 5.301 4.170 -0.001 0.000 0.311 95 I C -0.078 176.049 176.117 0.016 0.000 1.026 95 I CA -0.388 60.905 61.300 -0.013 0.000 1.077 95 I CB 2.000 40.008 38.000 0.012 0.000 1.262 95 I HN 0.710 nan 8.210 nan 0.000 0.461 96 G N 0.106 108.921 108.800 0.026 0.000 2.550 96 G HA2 0.783 4.743 3.960 -0.001 0.000 0.293 96 G HA3 0.783 4.743 3.960 -0.001 0.000 0.293 96 G C -0.985 173.954 174.900 0.065 0.000 1.402 96 G CA -0.266 44.888 45.100 0.091 0.000 0.784 96 G HN 1.472 nan 8.290 nan 0.000 0.482 97 G N -1.355 107.470 108.800 0.042 0.000 2.323 97 G HA2 0.609 4.569 3.960 -0.001 0.000 0.291 97 G HA3 0.609 4.569 3.960 -0.001 0.000 0.291 97 G C -1.327 173.454 174.900 -0.199 0.000 1.278 97 G CA 0.002 44.929 45.100 -0.288 0.000 0.860 97 G HN 1.665 nan 8.290 nan 0.000 0.504 98 I N -2.090 118.235 120.570 -0.408 0.000 2.785 98 I HA 1.004 5.174 4.170 -0.001 0.000 0.302 98 I C 0.304 176.261 176.117 -0.266 0.000 1.069 98 I CA -0.691 60.451 61.300 -0.263 0.000 1.045 98 I CB 2.014 39.856 38.000 -0.263 0.000 1.236 98 I HN 1.414 nan 8.210 nan 0.000 0.429 99 G N 3.119 111.791 108.800 -0.213 0.000 2.494 99 G HA2 0.601 4.561 3.960 -0.001 0.000 0.308 99 G HA3 0.601 4.561 3.960 -0.001 0.000 0.308 99 G C -2.166 172.545 174.900 -0.316 0.000 1.263 99 G CA -0.663 44.351 45.100 -0.144 0.000 0.840 99 G HN 0.491 nan 8.290 nan 0.000 0.479 100 F N -0.416 119.666 119.950 0.220 0.000 2.540 100 F HA 0.658 5.185 4.527 -0.001 0.000 0.317 100 F C -0.311 175.686 175.800 0.328 0.000 1.104 100 F CA -0.761 57.370 58.000 0.219 0.000 0.913 100 F CB 2.390 41.476 39.000 0.144 0.000 1.170 100 F HN 0.336 nan 8.300 nan 0.000 0.450 101 L N 4.936 126.457 121.223 0.496 0.000 2.283 101 L HA 0.493 4.832 4.340 -0.001 0.000 0.281 101 L C -0.114 176.899 176.870 0.239 0.000 1.033 101 L CA -0.372 54.674 54.840 0.343 0.000 0.848 101 L CB -0.108 42.142 42.059 0.319 0.000 1.226 101 L HN 0.617 nan 8.230 nan 0.000 0.429 102 N N 4.373 123.170 118.700 0.163 0.000 2.714 102 N HA -0.218 4.522 4.740 -0.001 0.000 0.252 102 N C 1.040 176.608 175.510 0.096 0.000 1.014 102 N CA 1.347 54.456 53.050 0.098 0.000 0.735 102 N CB -1.241 37.288 38.487 0.070 0.000 0.924 102 N HN 1.149 nan 8.380 nan 0.000 0.540 103 G N -1.066 107.797 108.800 0.106 0.000 2.179 103 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.260 103 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.260 103 G C 0.085 175.129 174.900 0.240 0.000 0.977 103 G CA 0.507 45.607 45.100 -0.001 0.000 0.641 103 G HN 0.729 nan 8.290 nan 0.000 0.533 104 R N 0.818 121.530 120.500 0.353 0.000 2.229 104 R HA 0.669 5.009 4.340 -0.001 0.000 0.328 104 R C 0.729 177.280 176.300 0.419 0.000 1.009 104 R CA 0.077 56.387 56.100 0.349 0.000 0.864 104 R CB 0.576 31.029 30.300 0.254 0.000 1.085 104 R HN 0.608 nan 8.270 nan 0.000 0.453 105 A N 4.292 127.296 122.820 0.306 0.000 2.520 105 A HA 0.344 4.663 4.320 -0.001 0.000 0.245 105 A C -0.048 177.558 177.584 0.036 0.000 1.072 105 A CA -0.153 51.864 52.037 -0.032 0.000 0.761 105 A CB 0.159 19.118 19.000 -0.068 0.000 1.004 105 A HN 0.661 nan 8.150 nan 0.000 0.499 106 V N 0.032 119.936 119.914 -0.017 0.000 3.159 106 V HA 0.867 4.987 4.120 -0.001 0.000 0.308 106 V C -0.211 175.872 176.094 -0.018 0.000 1.190 106 V CA -0.605 61.741 62.300 0.077 0.000 1.037 106 V CB 1.671 33.660 31.823 0.277 0.000 1.060 106 V HN 0.735 nan 8.190 nan 0.000 0.437 107 T N 1.872 116.434 114.554 0.014 0.000 2.855 107 T HA 0.772 5.121 4.350 -0.001 0.000 0.281 107 T C -0.676 174.034 174.700 0.016 0.000 1.007 107 T CA -0.369 61.728 62.100 -0.005 0.000 1.009 107 T CB 1.538 70.408 68.868 0.003 0.000 0.983 107 T HN 0.844 nan 8.240 nan 0.000 0.455 108 V N 4.268 124.200 119.914 0.031 0.000 2.709 108 V HA 0.644 4.763 4.120 -0.001 0.000 0.308 108 V C -0.587 175.585 176.094 0.130 0.000 1.062 108 V CA -0.776 61.553 62.300 0.048 0.000 0.901 108 V CB 1.788 33.484 31.823 -0.211 0.000 1.003 108 V HN 0.787 nan 8.190 nan 0.000 0.425 109 I N 2.307 122.979 120.570 0.171 0.000 2.865 109 I HA 0.940 5.110 4.170 -0.001 0.000 0.302 109 I C 0.279 176.521 176.117 0.209 0.000 1.140 109 I CA -0.320 61.063 61.300 0.140 0.000 1.021 109 I CB 2.637 40.693 38.000 0.094 0.000 1.233 109 I HN 0.864 nan 8.210 nan 0.000 0.427 110 G N 2.852 111.735 108.800 0.138 0.000 2.368 110 G HA2 0.379 4.338 3.960 -0.001 0.000 0.293 110 G HA3 0.379 4.338 3.960 -0.001 0.000 0.293 110 G C -2.041 172.907 174.900 0.081 0.000 1.467 110 G CA -0.768 44.435 45.100 0.172 0.000 0.804 110 G HN 0.411 nan 8.290 nan 0.000 0.535 111 Q N -0.351 119.504 119.800 0.091 0.000 2.327 111 Q HA 0.495 4.835 4.340 -0.001 0.000 0.254 111 Q C -0.144 175.882 176.000 0.044 0.000 0.952 111 Q CA 0.092 55.923 55.803 0.046 0.000 0.884 111 Q CB 1.427 30.204 28.738 0.064 0.000 1.224 111 Q HN 0.491 nan 8.270 nan 0.000 0.422 112 Q N 1.645 121.452 119.800 0.012 0.000 2.381 112 Q HA 0.212 4.552 4.340 -0.001 0.000 0.263 112 Q C -0.211 175.788 176.000 -0.001 0.000 1.030 112 Q CA -0.030 55.773 55.803 0.000 0.000 0.772 112 Q CB 0.886 29.619 28.738 -0.009 0.000 1.232 112 Q HN 0.621 nan 8.270 nan 0.000 0.476 113 R N 2.605 123.111 120.500 0.010 0.000 2.115 113 R HA 0.186 4.526 4.340 -0.001 0.000 0.226 113 R C -0.121 176.156 176.300 -0.039 0.000 1.100 113 R CA 1.063 57.169 56.100 0.010 0.000 0.980 113 R CB 0.156 30.477 30.300 0.035 0.000 0.875 113 R HN 0.938 nan 8.270 nan 0.000 0.445 114 G N 0.509 109.288 108.800 -0.036 0.000 3.355 114 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.686 114 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.686 114 G C -0.225 174.641 174.900 -0.056 0.000 1.097 114 G CA -0.519 44.547 45.100 -0.058 0.000 0.881 114 G HN 0.168 nan 8.290 nan 0.000 0.550 115 K N 0.247 120.619 120.400 -0.046 0.000 2.262 115 K HA 0.129 4.449 4.320 -0.001 0.000 0.200 115 K C 1.106 177.682 176.600 -0.041 0.000 1.049 115 K CA 1.526 57.786 56.287 -0.044 0.000 0.979 115 K CB 0.204 32.679 32.500 -0.042 0.000 0.773 115 K HN 0.793 nan 8.250 nan 0.000 0.474 116 D N -2.196 118.175 120.400 -0.048 0.000 2.801 116 D HA 0.102 4.741 4.640 -0.001 0.000 0.277 116 D C 0.721 176.985 176.300 -0.061 0.000 1.125 116 D CA -0.589 53.386 54.000 -0.042 0.000 1.102 116 D CB 0.356 41.136 40.800 -0.034 0.000 1.400 116 D HN -0.313 nan 8.370 nan 0.000 0.601 117 T N -1.112 113.418 114.554 -0.040 0.000 2.701 117 T HA -0.101 4.248 4.350 -0.001 0.000 0.263 117 T C 1.587 176.244 174.700 -0.070 0.000 1.040 117 T CA 2.125 64.201 62.100 -0.040 0.000 1.147 117 T CB -0.405 68.466 68.868 0.005 0.000 0.865 117 T HN 0.603 nan 8.240 nan 0.000 0.426 118 K N 1.180 121.552 120.400 -0.047 0.000 2.097 118 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 118 K C 1.873 178.446 176.600 -0.046 0.000 1.049 118 K CA 1.875 58.138 56.287 -0.040 0.000 0.933 118 K CB -0.288 32.191 32.500 -0.035 0.000 0.717 118 K HN 0.106 nan 8.250 nan 0.000 0.442 119 D N 0.956 121.322 120.400 -0.056 0.000 2.178 119 D HA -0.106 4.534 4.640 -0.001 0.000 0.202 119 D C 1.546 177.786 176.300 -0.101 0.000 0.974 119 D CA 0.793 54.777 54.000 -0.028 0.000 0.841 119 D CB -0.112 40.668 40.800 -0.034 0.000 0.953 119 D HN 0.224 nan 8.370 nan 0.000 0.478 120 N N -0.026 118.515 118.700 -0.264 0.000 2.120 120 N HA -0.088 4.652 4.740 -0.001 0.000 0.188 120 N C 1.990 177.046 175.510 -0.756 0.000 1.024 120 N CA 0.608 53.268 53.050 -0.650 0.000 0.852 120 N CB -0.193 37.715 38.487 -0.966 0.000 1.003 120 N HN 0.348 nan 8.380 nan 0.000 0.424 121 I N -0.163 120.159 120.570 -0.414 0.000 2.252 121 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 121 I C 2.180 178.247 176.117 -0.082 0.000 1.102 121 I CA 0.885 62.077 61.300 -0.180 0.000 1.385 121 I CB -0.333 37.651 38.000 -0.026 0.000 1.064 121 I HN 0.065 nan 8.210 nan 0.000 0.414 122 Y N 2.236 122.447 120.300 -0.148 0.000 2.128 122 Y HA -0.200 4.350 4.550 -0.001 0.000 0.284 122 Y C 2.338 178.175 175.900 -0.105 0.000 1.154 122 Y CA 1.606 59.643 58.100 -0.106 0.000 1.149 122 Y CB -0.096 38.311 38.460 -0.089 0.000 0.976 122 Y HN -0.019 nan 8.280 nan 0.000 0.505 123 R N 0.903 121.265 120.500 -0.230 0.000 2.310 123 R HA -0.036 4.304 4.340 -0.001 0.000 0.202 123 R C 0.443 176.630 176.300 -0.188 0.000 0.933 123 R CA 0.598 56.542 56.100 -0.259 0.000 1.054 123 R CB -1.499 28.729 30.300 -0.120 0.000 0.985 123 R HN 0.571 nan 8.270 nan 0.000 0.489 124 N N 0.735 119.329 118.700 -0.177 0.000 2.710 124 N HA -0.254 4.486 4.740 -0.001 0.000 0.249 124 N C -0.927 174.702 175.510 0.198 0.000 1.059 124 N CA 0.425 53.463 53.050 -0.020 0.000 0.720 124 N CB -0.760 37.660 38.487 -0.111 0.000 0.983 124 N HN 0.266 nan 8.380 nan 0.000 0.544 125 F N -2.057 117.889 119.950 -0.006 0.000 3.084 125 F HA -0.273 4.253 4.527 -0.001 0.000 0.286 125 F C 1.484 177.304 175.800 0.033 0.000 0.855 125 F CA 1.566 59.583 58.000 0.028 0.000 1.091 125 F CB -1.886 37.148 39.000 0.056 0.000 1.177 125 F HN 0.380 nan 8.300 nan 0.000 0.542 126 G N -0.154 108.713 108.800 0.112 0.000 2.153 126 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.252 126 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.252 126 G C 0.170 175.142 174.900 0.120 0.000 0.994 126 G CA 0.233 45.387 45.100 0.090 0.000 0.698 126 G HN 0.449 nan 8.290 nan 0.000 0.521 127 M N 1.196 120.890 119.600 0.156 0.000 2.111 127 M HA 0.572 5.051 4.480 -0.001 0.000 0.351 127 M C 0.709 177.101 176.300 0.154 0.000 1.214 127 M CA -0.092 55.324 55.300 0.194 0.000 1.120 127 M CB 1.335 34.125 32.600 0.316 0.000 1.443 127 M HN 0.378 nan 8.290 nan 0.000 0.429 128 A N 2.492 125.381 122.820 0.115 0.000 2.407 128 A HA 0.349 4.669 4.320 -0.001 0.000 0.248 128 A C -0.534 177.155 177.584 0.174 0.000 1.082 128 A CA -0.117 51.945 52.037 0.042 0.000 0.785 128 A CB 0.145 18.937 19.000 -0.346 0.000 1.020 128 A HN 0.774 nan 8.150 nan 0.000 0.489 129 H N 1.945 121.061 119.070 0.075 0.000 2.499 129 H HA 0.334 4.889 4.556 -0.001 0.000 0.352 129 H C -1.346 174.094 175.328 0.187 0.000 1.237 129 H CA -1.289 54.846 56.048 0.146 0.000 1.343 129 H CB 0.484 30.295 29.762 0.083 0.000 1.578 129 H HN 0.385 nan 8.280 nan 0.000 0.577 130 P HA -0.226 nan 4.420 nan 0.000 0.216 130 P C 0.995 178.427 177.300 0.220 0.000 1.150 130 P CA 1.644 64.907 63.100 0.271 0.000 0.843 130 P CB 0.324 32.101 31.700 0.128 0.000 0.787 131 E N 0.148 120.452 120.200 0.175 0.000 2.160 131 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 131 E C 2.241 178.896 176.600 0.092 0.000 0.991 131 E CA 1.811 58.300 56.400 0.149 0.000 0.810 131 E CB -1.700 28.119 29.700 0.199 0.000 0.742 131 E HN 0.252 nan 8.360 nan 0.000 0.466 132 G N 0.469 109.292 108.800 0.038 0.000 2.404 132 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.215 132 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.215 132 G C 1.199 175.981 174.900 -0.197 0.000 1.174 132 G CA 0.872 45.900 45.100 -0.120 0.000 0.780 132 G HN 0.249 nan 8.290 nan 0.000 0.537 133 Y N 0.926 121.266 120.300 0.067 0.000 2.181 133 Y HA -0.018 4.531 4.550 -0.001 0.000 0.288 133 Y C 3.073 178.998 175.900 0.042 0.000 1.146 133 Y CA 1.317 59.447 58.100 0.050 0.000 1.164 133 Y CB -0.188 38.296 38.460 0.040 0.000 0.982 133 Y HN 0.054 nan 8.280 nan 0.000 0.515 134 R N 0.233 120.833 120.500 0.167 0.000 2.092 134 R HA -0.153 4.186 4.340 -0.001 0.000 0.231 134 R C 2.256 178.601 176.300 0.076 0.000 1.119 134 R CA 1.419 57.587 56.100 0.112 0.000 0.970 134 R CB -0.266 30.096 30.300 0.104 0.000 0.864 134 R HN 0.314 nan 8.270 nan 0.000 0.440 135 K N 1.171 121.605 120.400 0.057 0.000 2.026 135 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 135 K C 2.132 178.746 176.600 0.025 0.000 1.048 135 K CA 1.412 57.719 56.287 0.033 0.000 0.929 135 K CB -0.135 32.375 32.500 0.017 0.000 0.713 135 K HN 0.116 nan 8.250 nan 0.000 0.439 136 A N 1.670 124.503 122.820 0.022 0.000 1.892 136 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 136 A C 2.124 179.736 177.584 0.048 0.000 1.188 136 A CA 1.687 53.744 52.037 0.033 0.000 0.631 136 A CB -0.807 18.220 19.000 0.045 0.000 0.822 136 A HN 0.432 nan 8.150 nan 0.000 0.447 137 L N -0.107 121.154 121.223 0.064 0.000 2.042 137 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 137 L C 2.492 179.384 176.870 0.037 0.000 1.076 137 L CA 2.547 57.419 54.840 0.053 0.000 0.749 137 L CB -0.612 41.482 42.059 0.059 0.000 0.893 137 L HN 0.506 nan 8.230 nan 0.000 0.432 138 R N -0.678 119.844 120.500 0.037 0.000 2.073 138 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 138 R C 2.273 178.590 176.300 0.028 0.000 1.134 138 R CA 1.954 58.073 56.100 0.031 0.000 0.952 138 R CB -0.396 29.924 30.300 0.033 0.000 0.850 138 R HN 0.468 nan 8.270 nan 0.000 0.433 139 L N 0.103 121.341 121.223 0.025 0.000 2.093 139 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 139 L C 2.619 179.505 176.870 0.027 0.000 1.085 139 L CA 1.197 56.050 54.840 0.021 0.000 0.755 139 L CB -0.284 41.779 42.059 0.008 0.000 0.904 139 L HN 0.316 nan 8.230 nan 0.000 0.435 140 M N -0.818 118.796 119.600 0.024 0.000 2.229 140 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 140 M C 2.134 178.441 176.300 0.013 0.000 1.063 140 M CA 1.306 56.615 55.300 0.016 0.000 1.114 140 M CB -0.217 32.392 32.600 0.015 0.000 1.387 140 M HN 0.059 nan 8.290 nan 0.000 0.420 141 K N 0.226 120.633 120.400 0.013 0.000 2.155 141 K HA -0.058 4.262 4.320 -0.001 0.000 0.203 141 K C 1.978 178.576 176.600 -0.003 0.000 1.052 141 K CA 0.960 57.246 56.287 -0.002 0.000 0.948 141 K CB -0.388 32.110 32.500 -0.003 0.000 0.728 141 K HN 0.385 nan 8.250 nan 0.000 0.448 142 Q N 0.386 120.209 119.800 0.039 0.000 2.050 142 Q HA -0.051 4.288 4.340 -0.001 0.000 0.202 142 Q C 2.145 178.246 176.000 0.169 0.000 0.980 142 Q CA 1.566 57.438 55.803 0.115 0.000 0.840 142 Q CB -0.354 28.472 28.738 0.146 0.000 0.898 142 Q HN 0.276 nan 8.270 nan 0.000 0.424 143 A N 1.164 124.046 122.820 0.105 0.000 1.883 143 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 143 A C 2.036 179.658 177.584 0.064 0.000 1.186 143 A CA 1.881 53.974 52.037 0.094 0.000 0.624 143 A CB -0.633 18.387 19.000 0.034 0.000 0.822 143 A HN 0.499 nan 8.150 nan 0.000 0.444 144 E N -0.174 120.032 120.200 0.011 0.000 2.051 144 E HA -0.258 4.091 4.350 -0.001 0.000 0.192 144 E C 2.102 178.660 176.600 -0.070 0.000 0.991 144 E CA 1.533 57.919 56.400 -0.022 0.000 0.799 144 E CB -0.177 29.504 29.700 -0.031 0.000 0.748 144 E HN 0.625 nan 8.360 nan 0.000 0.449 145 K N -0.397 119.912 120.400 -0.151 0.000 2.074 145 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 145 K C 1.231 177.557 176.600 -0.456 0.000 1.048 145 K CA 1.564 57.631 56.287 -0.367 0.000 0.926 145 K CB -0.160 31.982 32.500 -0.598 0.000 0.713 145 K HN 0.132 nan 8.250 nan 0.000 0.444 146 F N 0.843 120.787 119.950 -0.009 0.000 2.693 146 F HA 0.209 4.735 4.527 -0.001 0.000 0.303 146 F C 0.429 176.229 175.800 -0.001 0.000 1.097 146 F CA 0.014 58.011 58.000 -0.006 0.000 1.330 146 F CB -0.415 38.577 39.000 -0.013 0.000 1.067 146 F HN 0.194 nan 8.300 nan 0.000 0.565 147 N N 1.329 120.086 118.700 0.095 0.000 2.735 147 N HA -0.233 4.507 4.740 -0.001 0.000 0.248 147 N C -0.208 175.349 175.510 0.077 0.000 1.083 147 N CA -0.011 53.078 53.050 0.066 0.000 0.703 147 N CB -0.380 38.140 38.487 0.055 0.000 1.005 147 N HN 0.332 nan 8.380 nan 0.000 0.550 148 R N 0.442 120.992 120.500 0.083 0.000 2.349 148 R HA 0.374 4.713 4.340 -0.001 0.000 0.299 148 R C -2.337 173.974 176.300 0.018 0.000 1.027 148 R CA -1.368 54.770 56.100 0.064 0.000 0.958 148 R CB 0.937 31.274 30.300 0.061 0.000 1.047 148 R HN 0.081 nan 8.270 nan 0.000 0.468 149 P HA 0.078 nan 4.420 nan 0.000 0.269 149 P C -0.556 176.646 177.300 -0.163 0.000 1.215 149 P CA 0.151 63.185 63.100 -0.111 0.000 0.780 149 P CB 0.599 32.233 31.700 -0.110 0.000 0.898 150 I N 1.930 122.311 120.570 -0.316 0.000 2.433 150 I HA 0.372 4.542 4.170 -0.001 0.000 0.292 150 I C -0.502 175.286 176.117 -0.548 0.000 1.001 150 I CA -0.533 60.610 61.300 -0.263 0.000 1.119 150 I CB 0.982 38.899 38.000 -0.138 0.000 1.289 150 I HN 0.153 nan 8.210 nan 0.000 0.438 151 F N 3.385 123.251 119.950 -0.139 0.000 2.444 151 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 151 F C 0.520 176.274 175.800 -0.076 0.000 1.121 151 F CA -0.649 57.207 58.000 -0.241 0.000 0.997 151 F CB 2.114 40.904 39.000 -0.350 0.000 1.130 151 F HN 0.335 nan 8.300 nan 0.000 0.454 152 T N 0.033 114.608 114.554 0.035 0.000 2.856 152 T HA 0.677 5.027 4.350 -0.001 0.000 0.283 152 T C -0.975 173.777 174.700 0.086 0.000 1.008 152 T CA -0.647 61.536 62.100 0.138 0.000 0.997 152 T CB 0.975 69.895 68.868 0.087 0.000 0.992 152 T HN 0.263 nan 8.240 nan 0.000 0.454 153 F N 2.210 122.245 119.950 0.142 0.000 2.375 153 F HA 0.514 5.040 4.527 -0.001 0.000 0.361 153 F C 0.247 176.105 175.800 0.097 0.000 1.117 153 F CA -1.145 56.948 58.000 0.156 0.000 1.037 153 F CB 1.169 40.279 39.000 0.183 0.000 1.192 153 F HN 0.439 nan 8.300 nan 0.000 0.452 154 I N 3.725 124.394 120.570 0.166 0.000 2.352 154 I HA 0.191 4.361 4.170 -0.001 0.000 0.290 154 I C -0.494 175.683 176.117 0.100 0.000 1.036 154 I CA 0.265 61.618 61.300 0.088 0.000 1.336 154 I CB 0.789 38.757 38.000 -0.054 0.000 1.407 154 I HN 0.498 nan 8.210 nan 0.000 0.497 155 D N 4.550 125.016 120.400 0.110 0.000 2.826 155 D HA 0.178 4.817 4.640 -0.001 0.000 0.239 155 D C -1.058 175.303 176.300 0.101 0.000 1.329 155 D CA -0.075 53.991 54.000 0.110 0.000 0.854 155 D CB 0.959 41.847 40.800 0.147 0.000 1.494 155 D HN 0.440 nan 8.370 nan 0.000 0.540 156 T N 0.890 115.501 114.554 0.094 0.000 3.193 156 T HA 0.224 4.574 4.350 -0.001 0.000 0.332 156 T C 0.887 175.653 174.700 0.110 0.000 1.208 156 T CA -0.570 61.598 62.100 0.114 0.000 1.080 156 T CB 1.078 70.027 68.868 0.135 0.000 1.180 156 T HN 0.245 nan 8.240 nan 0.000 0.469 157 K N 2.280 122.750 120.400 0.116 0.000 2.362 157 K HA 0.440 4.760 4.320 -0.001 0.000 0.200 157 K C 0.993 177.656 176.600 0.105 0.000 1.046 157 K CA 0.562 56.909 56.287 0.101 0.000 0.952 157 K CB 0.069 32.620 32.500 0.085 0.000 0.753 157 K HN 0.774 nan 8.250 nan 0.000 0.466 158 G N -0.032 108.844 108.800 0.127 0.000 2.350 158 G HA2 0.359 4.319 3.960 -0.001 0.000 0.304 158 G HA3 0.359 4.319 3.960 -0.001 0.000 0.304 158 G C -1.490 173.509 174.900 0.164 0.000 1.421 158 G CA -0.692 44.486 45.100 0.129 0.000 0.934 158 G HN 0.301 nan 8.290 nan 0.000 0.632 159 A N -0.375 122.548 122.820 0.172 0.000 2.483 159 A HA 0.485 4.805 4.320 -0.001 0.000 0.238 159 A C 0.032 177.706 177.584 0.150 0.000 1.070 159 A CA 0.033 52.204 52.037 0.224 0.000 0.770 159 A CB 0.099 19.212 19.000 0.187 0.000 1.008 159 A HN 1.714 nan 8.150 nan 0.000 0.497 160 Y N 3.761 124.056 120.300 -0.008 0.000 2.569 160 Y HA 0.290 4.840 4.550 -0.001 0.000 0.332 160 Y C -1.706 174.124 175.900 -0.117 0.000 1.120 160 Y CA -1.669 56.373 58.100 -0.097 0.000 1.416 160 Y CB 0.642 38.954 38.460 -0.246 0.000 1.210 160 Y HN 0.429 nan 8.280 nan 0.000 0.528 161 P HA 0.240 nan 4.420 nan 0.000 0.241 161 P C -0.307 176.615 177.300 -0.630 0.000 1.780 161 P CA 0.086 62.914 63.100 -0.453 0.000 1.111 161 P CB 0.342 31.860 31.700 -0.303 0.000 1.852 162 G N 1.422 109.938 108.800 -0.474 0.000 2.600 162 G HA2 0.289 4.249 3.960 -0.001 0.000 0.303 162 G HA3 0.289 4.249 3.960 -0.001 0.000 0.303 162 G C 0.560 175.437 174.900 -0.038 0.000 1.253 162 G CA -0.610 44.364 45.100 -0.209 0.000 0.974 162 G HN 0.188 nan 8.290 nan 0.000 0.483 163 K N -0.347 120.076 120.400 0.039 0.000 1.984 163 K HA -0.041 4.279 4.320 -0.001 0.000 0.209 163 K C 2.588 179.224 176.600 0.060 0.000 1.046 163 K CA 1.642 57.953 56.287 0.040 0.000 0.934 163 K CB -0.355 32.177 32.500 0.053 0.000 0.717 163 K HN 0.424 nan 8.250 nan 0.000 0.438 164 A N 1.118 124.010 122.820 0.121 0.000 1.933 164 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 164 A C 2.323 179.972 177.584 0.109 0.000 1.175 164 A CA 1.932 54.039 52.037 0.116 0.000 0.628 164 A CB -0.789 18.317 19.000 0.176 0.000 0.814 164 A HN 0.527 nan 8.150 nan 0.000 0.444 165 A N -0.366 122.542 122.820 0.147 0.000 1.908 165 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 165 A C 1.964 179.551 177.584 0.005 0.000 1.181 165 A CA 1.741 53.812 52.037 0.056 0.000 0.627 165 A CB -0.409 18.534 19.000 -0.096 0.000 0.818 165 A HN 0.480 nan 8.150 nan 0.000 0.445 166 E N 0.102 120.295 120.200 -0.011 0.000 2.072 166 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 166 E C 1.929 178.515 176.600 -0.024 0.000 0.985 166 E CA 1.317 57.702 56.400 -0.024 0.000 0.801 166 E CB -0.452 29.230 29.700 -0.030 0.000 0.750 166 E HN 0.774 nan 8.360 nan 0.000 0.452 167 E N 0.538 120.726 120.200 -0.020 0.000 2.085 167 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 167 E C 1.806 178.368 176.600 -0.063 0.000 0.994 167 E CA 0.798 57.178 56.400 -0.034 0.000 0.801 167 E CB -0.115 29.567 29.700 -0.030 0.000 0.743 167 E HN 0.105 nan 8.360 nan 0.000 0.453 168 R N -0.226 120.223 120.500 -0.084 0.000 2.335 168 R HA 0.092 4.431 4.340 -0.001 0.000 0.223 168 R C 0.438 176.700 176.300 -0.062 0.000 0.940 168 R CA 0.452 56.475 56.100 -0.130 0.000 1.086 168 R CB 0.549 30.700 30.300 -0.247 0.000 1.073 168 R HN 0.195 nan 8.270 nan 0.000 0.504 169 G N 2.154 110.932 108.800 -0.037 0.000 2.341 169 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.278 169 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.278 169 G C 0.491 175.384 174.900 -0.013 0.000 1.111 169 G CA 0.376 45.462 45.100 -0.025 0.000 0.982 169 G HN 0.325 nan 8.290 nan 0.000 0.502 170 Q N 0.675 120.469 119.800 -0.010 0.000 2.047 170 Q HA -0.162 4.177 4.340 -0.001 0.000 0.211 170 Q C 2.762 178.725 176.000 -0.062 0.000 1.005 170 Q CA 3.155 58.953 55.803 -0.010 0.000 0.866 170 Q CB -0.553 28.172 28.738 -0.021 0.000 0.938 170 Q HN 0.652 nan 8.270 nan 0.000 0.414 171 S N 0.274 115.935 115.700 -0.065 0.000 2.359 171 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 171 S C 1.685 176.235 174.600 -0.083 0.000 1.035 171 S CA 1.290 59.440 58.200 -0.083 0.000 1.018 171 S CB -0.480 62.682 63.200 -0.063 0.000 0.876 171 S HN 0.452 nan 8.310 nan 0.000 0.448 172 E N 1.677 121.843 120.200 -0.055 0.000 2.051 172 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 172 E C 2.325 178.900 176.600 -0.041 0.000 0.991 172 E CA 1.605 57.980 56.400 -0.042 0.000 0.799 172 E CB -0.383 29.302 29.700 -0.025 0.000 0.748 172 E HN 0.569 nan 8.360 nan 0.000 0.449 173 S N 0.177 115.860 115.700 -0.028 0.000 2.382 173 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 173 S C 2.270 176.828 174.600 -0.069 0.000 1.027 173 S CA 1.219 59.425 58.200 0.011 0.000 0.991 173 S CB -0.558 62.707 63.200 0.108 0.000 0.823 173 S HN 0.304 nan 8.310 nan 0.000 0.469 174 I N 1.988 122.421 120.570 -0.229 0.000 2.233 174 I HA -0.033 4.136 4.170 -0.001 0.000 0.243 174 I C 3.131 179.141 176.117 -0.178 0.000 1.093 174 I CA 0.988 62.078 61.300 -0.350 0.000 1.380 174 I CB -0.717 37.013 38.000 -0.450 0.000 1.067 174 I HN 0.430 nan 8.210 nan 0.000 0.413 175 A N 0.431 123.173 122.820 -0.129 0.000 1.902 175 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 175 A C 2.378 179.920 177.584 -0.069 0.000 1.181 175 A CA 2.483 54.464 52.037 -0.093 0.000 0.623 175 A CB -1.124 17.832 19.000 -0.074 0.000 0.818 175 A HN 0.369 nan 8.150 nan 0.000 0.443 176 T N 0.575 115.099 114.554 -0.050 0.000 2.746 176 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 176 T C 1.840 176.526 174.700 -0.022 0.000 1.039 176 T CA 1.661 63.745 62.100 -0.027 0.000 1.142 176 T CB -0.456 68.408 68.868 -0.007 0.000 0.866 176 T HN 0.536 nan 8.240 nan 0.000 0.444 177 N N 1.130 119.818 118.700 -0.019 0.000 2.149 177 N HA 0.007 4.747 4.740 -0.001 0.000 0.188 177 N C 1.779 177.264 175.510 -0.043 0.000 1.019 177 N CA 0.793 53.840 53.050 -0.004 0.000 0.857 177 N CB -0.561 37.950 38.487 0.039 0.000 0.997 177 N HN 0.356 nan 8.380 nan 0.000 0.426 178 L N 0.552 121.728 121.223 -0.079 0.000 2.017 178 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 178 L C 2.139 178.944 176.870 -0.109 0.000 1.073 178 L CA 1.215 55.982 54.840 -0.122 0.000 0.745 178 L CB -0.755 41.220 42.059 -0.140 0.000 0.894 178 L HN 0.237 nan 8.230 nan 0.000 0.432 179 I N -3.234 117.293 120.570 -0.071 0.000 2.439 179 I HA -0.101 4.068 4.170 -0.001 0.000 0.251 179 I C 2.295 178.395 176.117 -0.028 0.000 1.139 179 I CA 1.070 62.342 61.300 -0.046 0.000 1.438 179 I CB -0.431 37.551 38.000 -0.030 0.000 1.085 179 I HN 0.120 nan 8.210 nan 0.000 0.427 180 E N 1.489 121.674 120.200 -0.025 0.000 2.107 180 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 180 E C 2.268 178.859 176.600 -0.015 0.000 0.982 180 E CA 1.342 57.734 56.400 -0.013 0.000 0.809 180 E CB -0.268 29.429 29.700 -0.005 0.000 0.756 180 E HN 0.614 nan 8.360 nan 0.000 0.459 181 M N 0.314 119.897 119.600 -0.029 0.000 2.229 181 M HA -0.064 4.416 4.480 -0.001 0.000 0.264 181 M C 2.393 178.674 176.300 -0.032 0.000 1.063 181 M CA 1.137 56.418 55.300 -0.031 0.000 1.114 181 M CB -0.318 32.254 32.600 -0.047 0.000 1.387 181 M HN 0.030 nan 8.290 nan 0.000 0.420 182 A N 0.544 123.334 122.820 -0.050 0.000 1.917 182 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 182 A C 2.131 179.743 177.584 0.046 0.000 1.182 182 A CA 2.337 54.362 52.037 -0.020 0.000 0.633 182 A CB -0.771 18.215 19.000 -0.023 0.000 0.819 182 A HN 0.587 nan 8.150 nan 0.000 0.448 183 S N -1.277 114.442 115.700 0.031 0.000 2.575 183 S HA 0.461 4.931 4.470 -0.001 0.000 0.237 183 S C 0.208 174.818 174.600 0.017 0.000 0.975 183 S CA -0.570 57.652 58.200 0.037 0.000 0.960 183 S CB -0.532 62.685 63.200 0.028 0.000 0.822 183 S HN 0.329 nan 8.310 nan 0.000 0.472 184 L N 2.022 123.252 121.223 0.011 0.000 2.540 184 L HA 0.128 4.467 4.340 -0.001 0.000 0.276 184 L C 1.140 178.010 176.870 0.001 0.000 1.212 184 L CA 0.168 55.008 54.840 -0.000 0.000 0.893 184 L CB 0.407 42.462 42.059 -0.007 0.000 1.138 184 L HN 0.273 nan 8.230 nan 0.000 0.491 185 K N 2.729 123.124 120.400 -0.007 0.000 2.469 185 K HA 0.132 4.452 4.320 -0.001 0.000 0.201 185 K C -0.348 176.247 176.600 -0.008 0.000 1.028 185 K CA -0.067 56.216 56.287 -0.006 0.000 1.170 185 K CB 0.081 32.574 32.500 -0.012 0.000 0.874 185 K HN 0.516 nan 8.250 nan 0.000 0.507 186 V N -2.240 117.665 119.914 -0.015 0.000 3.001 186 V HA 0.521 4.641 4.120 -0.001 0.000 0.314 186 V C -2.956 173.112 176.094 -0.045 0.000 1.099 186 V CA -3.406 58.879 62.300 -0.024 0.000 0.989 186 V CB 1.695 33.503 31.823 -0.026 0.000 1.040 186 V HN -0.163 nan 8.190 nan 0.000 0.434 187 P HA 0.319 nan 4.420 nan 0.000 0.268 187 P C -0.823 176.368 177.300 -0.183 0.000 1.204 187 P CA 0.101 63.139 63.100 -0.103 0.000 0.768 187 P CB 0.808 32.438 31.700 -0.116 0.000 0.842 188 V N 5.347 125.164 119.914 -0.163 0.000 2.531 188 V HA 0.435 4.555 4.120 -0.001 0.000 0.301 188 V C 0.095 176.057 176.094 -0.219 0.000 1.034 188 V CA -0.369 61.807 62.300 -0.205 0.000 0.865 188 V CB 1.604 33.375 31.823 -0.087 0.000 0.995 188 V HN 0.387 nan 8.190 nan 0.000 0.424 189 I N 4.049 124.394 120.570 -0.375 0.000 2.447 189 I HA 0.750 4.920 4.170 -0.001 0.000 0.287 189 I C 0.183 176.197 176.117 -0.172 0.000 1.023 189 I CA -0.497 60.647 61.300 -0.259 0.000 1.083 189 I CB 1.925 39.720 38.000 -0.341 0.000 1.245 189 I HN 0.693 nan 8.210 nan 0.000 0.434 190 A N 7.369 130.166 122.820 -0.039 0.000 2.325 190 A HA 0.870 5.190 4.320 -0.001 0.000 0.333 190 A C -0.946 176.647 177.584 0.014 0.000 1.155 190 A CA -0.561 51.468 52.037 -0.013 0.000 0.814 190 A CB 1.520 20.545 19.000 0.042 0.000 1.206 190 A HN 0.752 nan 8.150 nan 0.000 0.482 191 I N 2.071 122.614 120.570 -0.045 0.000 2.569 191 I HA 0.463 4.633 4.170 -0.001 0.000 0.290 191 I C -1.284 174.791 176.117 -0.069 0.000 1.088 191 I CA -0.840 60.430 61.300 -0.049 0.000 1.047 191 I CB 1.978 39.936 38.000 -0.071 0.000 1.237 191 I HN 0.365 nan 8.210 nan 0.000 0.421 192 V N 8.044 127.909 119.914 -0.082 0.000 2.408 192 V HA 0.168 4.287 4.120 -0.001 0.000 0.267 192 V C 1.019 177.108 176.094 -0.009 0.000 1.047 192 V CA -0.074 62.170 62.300 -0.093 0.000 0.937 192 V CB 0.894 32.580 31.823 -0.227 0.000 0.999 192 V HN 0.745 nan 8.190 nan 0.000 0.472 193 I N 1.552 122.174 120.570 0.086 0.000 4.057 193 I HA 0.587 4.756 4.170 -0.001 0.000 0.334 193 I C 0.971 177.180 176.117 0.154 0.000 1.308 193 I CA 0.501 61.901 61.300 0.167 0.000 1.125 193 I CB 0.369 38.601 38.000 0.386 0.000 1.034 193 I HN 0.576 nan 8.210 nan 0.000 0.401 194 G N 0.862 109.722 108.800 0.099 0.000 3.377 194 G HA2 0.427 4.387 3.960 -0.001 0.000 0.182 194 G HA3 0.427 4.387 3.960 -0.001 0.000 0.182 194 G C -0.938 173.986 174.900 0.040 0.000 1.166 194 G CA -0.426 44.721 45.100 0.078 0.000 0.771 194 G HN 0.209 nan 8.290 nan 0.000 0.701 195 E N -0.154 120.072 120.200 0.043 0.000 2.319 195 E HA 0.472 4.822 4.350 -0.001 0.000 0.268 195 E C -0.400 176.210 176.600 0.015 0.000 1.050 195 E CA -0.376 56.046 56.400 0.038 0.000 0.878 195 E CB 1.546 31.280 29.700 0.056 0.000 1.066 195 E HN 0.433 nan 8.360 nan 0.000 0.406 196 G N 1.022 109.831 108.800 0.015 0.000 3.818 196 G HA2 0.341 4.301 3.960 -0.001 0.000 0.338 196 G HA3 0.341 4.301 3.960 -0.001 0.000 0.338 196 G C 0.119 175.125 174.900 0.177 0.000 1.318 196 G CA -0.652 44.424 45.100 -0.040 0.000 1.242 196 G HN 0.492 nan 8.290 nan 0.000 0.493 197 G N 1.116 110.001 108.800 0.141 0.000 2.821 197 G HA2 0.409 4.369 3.960 -0.001 0.000 0.289 197 G HA3 0.409 4.369 3.960 -0.001 0.000 0.289 197 G C 0.710 175.708 174.900 0.164 0.000 0.771 197 G CA 0.729 45.918 45.100 0.149 0.000 1.908 197 G HN 1.079 nan 8.290 nan 0.000 0.539 198 S N 1.168 116.985 115.700 0.194 0.000 3.525 198 S HA -0.259 4.210 4.470 -0.001 0.000 0.629 198 S C 2.324 176.997 174.600 0.122 0.000 2.621 198 S CA 1.686 59.965 58.200 0.132 0.000 3.752 198 S CB -1.309 61.934 63.200 0.072 0.000 0.260 198 S HN 1.578 nan 8.310 nan 0.000 1.214 199 G N 0.620 109.448 108.800 0.047 0.000 2.475 199 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.220 199 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.220 199 G C 1.545 176.438 174.900 -0.011 0.000 1.125 199 G CA 1.298 46.396 45.100 -0.003 0.000 0.755 199 G HN 1.460 nan 8.290 nan 0.000 0.565 200 G N 0.552 109.377 108.800 0.042 0.000 2.471 200 G HA2 0.136 4.096 3.960 -0.001 0.000 0.219 200 G HA3 0.136 4.096 3.960 -0.001 0.000 0.219 200 G C 1.804 176.851 174.900 0.245 0.000 1.125 200 G CA 1.395 46.577 45.100 0.138 0.000 0.775 200 G HN 0.644 nan 8.290 nan 0.000 0.548 201 A N 0.135 123.074 122.820 0.198 0.000 1.911 201 A HA 0.315 4.634 4.320 -0.001 0.000 0.212 201 A C 2.160 179.874 177.584 0.216 0.000 1.189 201 A CA 0.926 53.083 52.037 0.199 0.000 0.639 201 A CB -0.288 18.817 19.000 0.175 0.000 0.839 201 A HN 0.330 nan 8.150 nan 0.000 0.449 202 L N 0.500 121.854 121.223 0.218 0.000 2.275 202 L HA 0.046 4.386 4.340 -0.001 0.000 0.215 202 L C 2.213 179.126 176.870 0.072 0.000 1.119 202 L CA 1.634 56.575 54.840 0.169 0.000 0.790 202 L CB -0.692 41.425 42.059 0.097 0.000 0.919 202 L HN 0.315 nan 8.230 nan 0.000 0.443 203 G N 0.246 109.077 108.800 0.051 0.000 2.501 203 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.220 203 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.220 203 G C 1.217 176.226 174.900 0.182 0.000 1.114 203 G CA 1.067 46.173 45.100 0.010 0.000 0.757 203 G HN 0.651 nan 8.290 nan 0.000 0.559 204 I N -3.989 116.701 120.570 0.200 0.000 3.621 204 I HA 0.541 4.710 4.170 -0.001 0.000 0.325 204 I C 1.097 177.282 176.117 0.114 0.000 1.554 204 I CA -0.098 61.295 61.300 0.156 0.000 1.053 204 I CB 0.873 38.974 38.000 0.169 0.000 1.302 204 I HN -0.102 nan 8.210 nan 0.000 0.518 205 G N 1.464 110.331 108.800 0.112 0.000 3.377 205 G HA2 0.304 4.264 3.960 -0.001 0.000 0.257 205 G HA3 0.304 4.264 3.960 -0.001 0.000 0.257 205 G C 0.494 175.485 174.900 0.151 0.000 1.038 205 G CA 0.005 45.198 45.100 0.155 0.000 0.809 205 G HN 0.215 nan 8.290 nan 0.000 0.526 206 I N 2.743 123.316 120.570 0.005 0.000 2.270 206 I HA 0.428 4.598 4.170 -0.001 0.000 0.300 206 I C 0.529 176.683 176.117 0.062 0.000 1.186 206 I CA -0.594 60.605 61.300 -0.168 0.000 1.431 206 I CB -0.656 37.131 38.000 -0.355 0.000 1.485 206 I HN 0.079 nan 8.210 nan 0.000 0.650 207 A N 5.473 128.464 122.820 0.285 0.000 2.386 207 A HA 0.538 4.857 4.320 -0.001 0.000 0.308 207 A C 1.011 178.729 177.584 0.223 0.000 1.128 207 A CA -0.683 51.464 52.037 0.184 0.000 0.789 207 A CB 1.280 20.344 19.000 0.106 0.000 1.325 207 A HN 0.546 nan 8.150 nan 0.000 0.437 208 N N 0.063 118.820 118.700 0.096 0.000 2.142 208 N HA -0.046 4.694 4.740 -0.001 0.000 0.186 208 N C -0.234 175.292 175.510 0.026 0.000 1.023 208 N CA 1.082 54.169 53.050 0.061 0.000 0.852 208 N CB 0.036 38.535 38.487 0.019 0.000 0.998 208 N HN 0.437 nan 8.380 nan 0.000 0.424 209 K N 0.942 121.355 120.400 0.020 0.000 2.422 209 K HA 0.487 4.806 4.320 -0.001 0.000 0.251 209 K C -0.940 175.687 176.600 0.046 0.000 0.933 209 K CA -0.604 55.696 56.287 0.022 0.000 0.798 209 K CB 3.079 35.596 32.500 0.029 0.000 1.238 209 K HN -0.284 nan 8.250 nan 0.000 0.428 210 V N 3.518 123.464 119.914 0.053 0.000 2.588 210 V HA 0.506 4.626 4.120 -0.001 0.000 0.304 210 V C -0.342 175.793 176.094 0.068 0.000 1.042 210 V CA -0.911 61.437 62.300 0.081 0.000 0.877 210 V CB 1.810 33.711 31.823 0.131 0.000 0.996 210 V HN 0.550 nan 8.190 nan 0.000 0.425 211 L N 4.630 125.891 121.223 0.063 0.000 2.319 211 L HA 0.749 5.089 4.340 -0.001 0.000 0.267 211 L C -0.452 176.417 176.870 -0.001 0.000 1.011 211 L CA -0.581 54.280 54.840 0.034 0.000 0.818 211 L CB 2.112 44.201 42.059 0.050 0.000 1.316 211 L HN 0.475 nan 8.230 nan 0.000 0.432 212 M N 2.232 121.815 119.600 -0.029 0.000 2.378 212 M HA 0.428 4.908 4.480 -0.001 0.000 0.289 212 M C -1.041 175.213 176.300 -0.077 0.000 1.136 212 M CA -0.571 54.699 55.300 -0.050 0.000 0.917 212 M CB 2.700 35.282 32.600 -0.030 0.000 1.669 212 M HN 0.359 nan 8.290 nan 0.000 0.461 213 L N 2.382 123.562 121.223 -0.071 0.000 2.485 213 L HA 0.000 4.340 4.340 -0.001 0.000 0.275 213 L C 1.604 178.428 176.870 -0.076 0.000 1.207 213 L CA 0.163 54.962 54.840 -0.069 0.000 0.855 213 L CB 0.359 42.401 42.059 -0.028 0.000 1.114 213 L HN 0.828 nan 8.230 nan 0.000 0.485 214 E N 1.157 121.304 120.200 -0.089 0.000 2.209 214 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 214 E C 0.715 177.282 176.600 -0.056 0.000 0.993 214 E CA 1.440 57.762 56.400 -0.131 0.000 0.819 214 E CB -0.077 29.586 29.700 -0.061 0.000 0.745 214 E HN 0.619 nan 8.360 nan 0.000 0.477 215 N N 0.366 119.063 118.700 -0.005 0.000 2.280 215 N HA 0.090 4.830 4.740 -0.001 0.000 0.192 215 N C -0.282 175.236 175.510 0.013 0.000 1.109 215 N CA 0.118 53.180 53.050 0.019 0.000 0.855 215 N CB 0.671 39.192 38.487 0.056 0.000 0.974 215 N HN 0.003 nan 8.380 nan 0.000 0.482 216 S N 0.248 115.951 115.700 0.004 0.000 2.603 216 S HA 0.317 4.787 4.470 -0.001 0.000 0.268 216 S C 0.768 175.378 174.600 0.016 0.000 1.317 216 S CA -0.349 57.856 58.200 0.008 0.000 1.012 216 S CB 1.138 64.335 63.200 -0.005 0.000 0.926 216 S HN 0.388 nan 8.310 nan 0.000 0.539 217 T N -0.564 114.008 114.554 0.030 0.000 2.930 217 T HA 0.637 4.987 4.350 -0.001 0.000 0.290 217 T C -1.233 173.548 174.700 0.135 0.000 1.052 217 T CA -0.638 61.511 62.100 0.081 0.000 1.017 217 T CB 1.131 70.047 68.868 0.080 0.000 1.137 217 T HN 0.617 nan 8.240 nan 0.000 0.511 218 Y N 0.288 120.617 120.300 0.049 0.000 2.307 218 Y HA 0.509 5.059 4.550 -0.001 0.000 0.323 218 Y C -0.727 175.207 175.900 0.057 0.000 1.100 218 Y CA -0.744 57.389 58.100 0.055 0.000 1.140 218 Y CB 1.719 40.209 38.460 0.049 0.000 1.159 218 Y HN 0.938 nan 8.280 nan 0.000 0.436 219 S N 3.311 119.189 115.700 0.297 0.000 2.549 219 S HA 0.255 4.725 4.470 -0.001 0.000 0.280 219 S C -0.089 174.572 174.600 0.102 0.000 1.109 219 S CA -0.501 57.785 58.200 0.143 0.000 0.905 219 S CB 2.016 65.300 63.200 0.140 0.000 1.081 219 S HN 0.622 nan 8.310 nan 0.000 0.477 220 V N 4.771 124.710 119.914 0.041 0.000 2.970 220 V HA 0.405 4.525 4.120 -0.001 0.000 0.260 220 V C 0.511 176.627 176.094 0.037 0.000 1.100 220 V CA 1.465 63.778 62.300 0.023 0.000 1.122 220 V CB -0.685 31.133 31.823 -0.007 0.000 0.721 220 V HN 0.679 nan 8.190 nan 0.000 0.483 221 I N -0.934 119.669 120.570 0.054 0.000 2.908 221 I HA 0.333 4.503 4.170 -0.001 0.000 0.300 221 I C -0.010 176.156 176.117 0.082 0.000 1.385 221 I CA -0.372 60.960 61.300 0.054 0.000 1.004 221 I CB 2.267 40.284 38.000 0.029 0.000 1.309 221 I HN 0.103 nan 8.210 nan 0.000 0.449 222 S N 5.336 121.087 115.700 0.085 0.000 2.573 222 S HA 0.261 4.730 4.470 -0.001 0.000 0.277 222 S C -2.067 172.616 174.600 0.139 0.000 1.346 222 S CA -0.523 57.745 58.200 0.112 0.000 1.034 222 S CB 0.823 64.083 63.200 0.100 0.000 0.879 222 S HN 0.521 nan 8.310 nan 0.000 0.528 223 P HA -0.093 nan 4.420 nan 0.000 0.215 223 P C 1.112 178.526 177.300 0.190 0.000 1.153 223 P CA 1.303 64.542 63.100 0.232 0.000 0.853 223 P CB -0.003 31.927 31.700 0.384 0.000 0.788 224 E N -0.565 119.743 120.200 0.181 0.000 2.051 224 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 224 E C 2.313 178.975 176.600 0.104 0.000 0.991 224 E CA 1.681 58.161 56.400 0.134 0.000 0.799 224 E CB -1.520 28.255 29.700 0.124 0.000 0.748 224 E HN 0.225 nan 8.360 nan 0.000 0.449 225 G N 0.626 109.478 108.800 0.088 0.000 2.421 225 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 225 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 225 G C 1.698 176.627 174.900 0.048 0.000 1.171 225 G CA 1.062 46.195 45.100 0.056 0.000 0.775 225 G HN 0.402 nan 8.290 nan 0.000 0.543 226 A N 1.126 123.985 122.820 0.064 0.000 1.933 226 A HA 0.255 4.575 4.320 -0.001 0.000 0.218 226 A C 2.809 180.425 177.584 0.054 0.000 1.175 226 A CA 2.283 54.337 52.037 0.027 0.000 0.628 226 A CB -0.758 18.273 19.000 0.053 0.000 0.814 226 A HN 0.784 nan 8.150 nan 0.000 0.444 227 A N -0.129 122.816 122.820 0.209 0.000 1.877 227 A HA 0.168 4.487 4.320 -0.001 0.000 0.216 227 A C 2.495 180.220 177.584 0.236 0.000 1.186 227 A CA 2.058 54.325 52.037 0.383 0.000 0.620 227 A CB -1.014 18.148 19.000 0.271 0.000 0.822 227 A HN 1.085 nan 8.150 nan 0.000 0.443 228 A N -0.769 122.125 122.820 0.122 0.000 2.015 228 A HA 0.072 4.392 4.320 -0.001 0.000 0.219 228 A C 2.138 179.743 177.584 0.034 0.000 1.163 228 A CA 1.408 53.490 52.037 0.075 0.000 0.646 228 A CB -0.411 18.619 19.000 0.050 0.000 0.806 228 A HN 0.471 nan 8.150 nan 0.000 0.448 229 L N -1.279 119.939 121.223 -0.007 0.000 2.145 229 L HA 0.048 4.388 4.340 -0.001 0.000 0.201 229 L C 2.454 179.244 176.870 -0.133 0.000 1.075 229 L CA 0.563 55.366 54.840 -0.061 0.000 0.773 229 L CB -0.309 41.706 42.059 -0.072 0.000 0.936 229 L HN 0.314 nan 8.230 nan 0.000 0.451 230 L N -1.681 119.384 121.223 -0.264 0.000 2.127 230 L HA -0.110 4.229 4.340 -0.001 0.000 0.203 230 L C 1.695 178.274 176.870 -0.485 0.000 1.080 230 L CA 0.965 55.484 54.840 -0.534 0.000 0.768 230 L CB -0.177 41.258 42.059 -1.041 0.000 0.924 230 L HN 0.460 nan 8.230 nan 0.000 0.444 231 W N -0.827 120.465 121.300 -0.015 0.000 2.870 231 W HA 0.188 4.848 4.660 -0.001 0.000 0.358 231 W C 0.742 177.251 176.519 -0.017 0.000 1.043 231 W CA -0.602 56.732 57.345 -0.018 0.000 1.692 231 W CB 0.156 29.601 29.460 -0.025 0.000 1.100 231 W HN 0.019 nan 8.180 nan 0.000 0.557 232 K N 0.928 121.417 120.400 0.149 0.000 3.193 232 K HA -0.244 4.076 4.320 -0.001 0.000 0.294 232 K C -0.669 175.990 176.600 0.098 0.000 1.185 232 K CA 1.315 57.658 56.287 0.093 0.000 0.866 232 K CB -1.256 31.284 32.500 0.067 0.000 1.227 232 K HN 0.067 nan 8.250 nan 0.000 0.467 233 D N -1.162 119.322 120.400 0.140 0.000 2.476 233 D HA 0.225 4.864 4.640 -0.001 0.000 0.251 233 D C 0.607 176.959 176.300 0.087 0.000 1.291 233 D CA 0.402 54.454 54.000 0.087 0.000 0.939 233 D CB 1.054 41.886 40.800 0.054 0.000 1.221 233 D HN -0.018 nan 8.370 nan 0.000 0.567 234 S N 3.080 118.817 115.700 0.060 0.000 2.515 234 S HA -0.115 4.354 4.470 -0.001 0.000 0.231 234 S C 1.169 175.781 174.600 0.019 0.000 0.987 234 S CA 0.505 58.740 58.200 0.058 0.000 0.936 234 S CB -0.070 63.163 63.200 0.054 0.000 0.766 234 S HN 0.333 nan 8.310 nan 0.000 0.528 235 N N 1.541 120.234 118.700 -0.012 0.000 2.512 235 N HA 0.169 4.909 4.740 -0.001 0.000 0.183 235 N C 0.747 176.171 175.510 -0.144 0.000 1.073 235 N CA 0.566 53.577 53.050 -0.064 0.000 0.911 235 N CB -0.441 38.011 38.487 -0.058 0.000 0.964 235 N HN 0.490 nan 8.380 nan 0.000 0.447 236 L N -0.161 120.980 121.223 -0.136 0.000 2.737 236 L HA 0.293 4.632 4.340 -0.001 0.000 0.236 236 L C 1.735 178.464 176.870 -0.235 0.000 1.219 236 L CA -0.324 54.360 54.840 -0.260 0.000 1.021 236 L CB -0.295 41.535 42.059 -0.382 0.000 1.291 236 L HN 0.062 nan 8.230 nan 0.000 0.470 237 A N 0.789 123.483 122.820 -0.209 0.000 1.917 237 A HA -0.282 4.038 4.320 -0.001 0.000 0.219 237 A C 2.437 179.770 177.584 -0.418 0.000 1.182 237 A CA 2.122 54.043 52.037 -0.192 0.000 0.633 237 A CB -0.296 18.623 19.000 -0.135 0.000 0.819 237 A HN 0.472 nan 8.150 nan 0.000 0.448 238 K N -0.413 119.466 120.400 -0.868 0.000 2.032 238 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 238 K C 1.837 178.245 176.600 -0.321 0.000 1.048 238 K CA 1.798 57.543 56.287 -0.903 0.000 0.927 238 K CB -0.288 31.594 32.500 -1.029 0.000 0.712 238 K HN 0.443 nan 8.250 nan 0.000 0.441 239 I N 1.228 121.600 120.570 -0.329 0.000 2.286 239 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 239 I C 2.589 178.675 176.117 -0.052 0.000 1.115 239 I CA 1.352 62.499 61.300 -0.254 0.000 1.392 239 I CB -1.435 36.250 38.000 -0.526 0.000 1.065 239 I HN 0.257 nan 8.210 nan 0.000 0.418 240 A N 1.300 124.152 122.820 0.053 0.000 1.877 240 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 240 A C 2.647 180.373 177.584 0.236 0.000 1.186 240 A CA 2.104 54.371 52.037 0.383 0.000 0.620 240 A CB -0.828 18.462 19.000 0.483 0.000 0.822 240 A HN 0.416 nan 8.150 nan 0.000 0.443 241 A N 0.050 122.988 122.820 0.196 0.000 1.892 241 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 241 A C 1.916 179.610 177.584 0.183 0.000 1.188 241 A CA 1.876 54.058 52.037 0.241 0.000 0.631 241 A CB -0.682 18.567 19.000 0.415 0.000 0.822 241 A HN 0.668 nan 8.150 nan 0.000 0.447 242 E N -0.974 119.312 120.200 0.144 0.000 2.106 242 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 242 E C 2.022 178.686 176.600 0.107 0.000 0.984 242 E CA 1.530 57.996 56.400 0.109 0.000 0.806 242 E CB -0.351 29.387 29.700 0.064 0.000 0.750 242 E HN 0.633 nan 8.360 nan 0.000 0.458 243 T N 1.012 115.648 114.554 0.137 0.000 2.904 243 T HA -0.048 4.302 4.350 -0.001 0.000 0.267 243 T C 1.833 176.604 174.700 0.118 0.000 1.059 243 T CA 0.843 63.032 62.100 0.148 0.000 1.137 243 T CB -0.030 68.991 68.868 0.255 0.000 0.879 243 T HN 0.111 nan 8.240 nan 0.000 0.467 244 M N 0.496 120.171 119.600 0.125 0.000 2.419 244 M HA 0.097 4.577 4.480 -0.001 0.000 0.264 244 M C -0.022 176.325 176.300 0.079 0.000 1.082 244 M CA 0.800 56.155 55.300 0.090 0.000 1.119 244 M CB -0.156 32.502 32.600 0.096 0.000 1.398 244 M HN 0.091 nan 8.290 nan 0.000 0.453 245 K N 1.168 121.623 120.400 0.091 0.000 4.326 245 K HA -0.155 4.165 4.320 -0.001 0.000 0.299 245 K C 0.221 176.873 176.600 0.086 0.000 1.005 245 K CA 0.210 56.547 56.287 0.082 0.000 0.935 245 K CB -1.940 30.597 32.500 0.062 0.000 1.551 245 K HN 0.592 nan 8.250 nan 0.000 0.438 246 I N -2.262 118.372 120.570 0.106 0.000 3.956 246 I HA 0.019 4.189 4.170 -0.001 0.000 0.333 246 I C 0.882 177.069 176.117 0.116 0.000 1.302 246 I CA -0.295 61.075 61.300 0.118 0.000 1.122 246 I CB 0.338 38.420 38.000 0.136 0.000 1.013 246 I HN 0.271 nan 8.210 nan 0.000 0.405 247 T N -1.930 112.684 114.554 0.100 0.000 2.899 247 T HA 0.639 4.989 4.350 -0.001 0.000 0.284 247 T C 1.398 176.135 174.700 0.063 0.000 1.004 247 T CA -0.084 62.065 62.100 0.081 0.000 1.043 247 T CB 2.201 71.123 68.868 0.091 0.000 1.013 247 T HN 0.188 nan 8.240 nan 0.000 0.518 248 A N 1.036 123.856 122.820 0.001 0.000 1.892 248 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 248 A C 2.282 179.820 177.584 -0.078 0.000 1.188 248 A CA 1.756 53.751 52.037 -0.069 0.000 0.631 248 A CB -1.414 17.472 19.000 -0.190 0.000 0.822 248 A HN 1.011 nan 8.150 nan 0.000 0.447 249 H N -0.008 119.085 119.070 0.037 0.000 2.387 249 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 249 H C 1.693 177.039 175.328 0.029 0.000 1.090 249 H CA 1.570 57.635 56.048 0.028 0.000 1.332 249 H CB -0.329 29.445 29.762 0.020 0.000 1.386 249 H HN 0.500 nan 8.280 nan 0.000 0.516 250 D N 0.815 121.300 120.400 0.141 0.000 2.092 250 D HA -0.132 4.507 4.640 -0.001 0.000 0.193 250 D C 2.280 178.619 176.300 0.066 0.000 0.994 250 D CA 0.701 54.756 54.000 0.090 0.000 0.828 250 D CB -0.066 40.783 40.800 0.081 0.000 0.963 250 D HN 0.245 nan 8.370 nan 0.000 0.450 251 I N 1.090 121.699 120.570 0.065 0.000 2.361 251 I HA -0.180 3.990 4.170 -0.001 0.000 0.251 251 I C 2.271 178.411 176.117 0.038 0.000 1.133 251 I CA 0.905 62.236 61.300 0.051 0.000 1.413 251 I CB -0.974 37.081 38.000 0.091 0.000 1.073 251 I HN 0.036 nan 8.210 nan 0.000 0.424 252 K N 0.744 121.172 120.400 0.047 0.000 2.103 252 K HA -0.227 4.093 4.320 -0.001 0.000 0.204 252 K C 2.146 178.768 176.600 0.036 0.000 1.052 252 K CA 1.165 57.476 56.287 0.040 0.000 0.945 252 K CB 0.064 32.596 32.500 0.054 0.000 0.722 252 K HN 0.096 nan 8.250 nan 0.000 0.443 253 Q N 1.019 120.848 119.800 0.048 0.000 2.181 253 Q HA -0.082 4.258 4.340 -0.001 0.000 0.205 253 Q C 1.644 177.651 176.000 0.012 0.000 0.980 253 Q CA 1.387 57.209 55.803 0.032 0.000 0.862 253 Q CB -0.075 28.686 28.738 0.038 0.000 0.905 253 Q HN 0.375 nan 8.270 nan 0.000 0.429 254 L N -1.617 119.610 121.223 0.008 0.000 2.554 254 L HA 0.186 4.525 4.340 -0.001 0.000 0.226 254 L C 1.259 178.115 176.870 -0.024 0.000 1.137 254 L CA 0.447 55.281 54.840 -0.010 0.000 0.863 254 L CB -0.274 41.778 42.059 -0.013 0.000 0.985 254 L HN 0.483 nan 8.230 nan 0.000 0.451 255 G N 0.331 109.120 108.800 -0.019 0.000 2.148 255 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 255 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 255 G C 0.743 175.608 174.900 -0.059 0.000 0.981 255 G CA 0.487 45.567 45.100 -0.034 0.000 0.670 255 G HN 0.401 nan 8.290 nan 0.000 0.528 256 I N 0.309 120.848 120.570 -0.052 0.000 2.852 256 I HA 0.242 4.412 4.170 -0.001 0.000 0.264 256 I C 1.583 177.673 176.117 -0.045 0.000 1.179 256 I CA 0.888 62.141 61.300 -0.078 0.000 1.480 256 I CB -0.016 37.938 38.000 -0.077 0.000 1.111 256 I HN 0.506 nan 8.210 nan 0.000 0.441 257 I N -3.729 116.841 120.570 0.001 0.000 2.910 257 I HA 0.379 4.548 4.170 -0.001 0.000 0.310 257 I C 0.034 176.156 176.117 0.008 0.000 1.043 257 I CA -0.653 60.664 61.300 0.029 0.000 1.053 257 I CB 1.554 39.599 38.000 0.075 0.000 1.242 257 I HN -0.179 nan 8.210 nan 0.000 0.452 258 D N 0.633 121.041 120.400 0.015 0.000 2.327 258 D HA 0.117 4.757 4.640 -0.001 0.000 0.205 258 D C -0.458 175.852 176.300 0.017 0.000 0.989 258 D CA 1.093 55.099 54.000 0.010 0.000 0.873 258 D CB 0.583 41.392 40.800 0.014 0.000 0.955 258 D HN 0.629 nan 8.370 nan 0.000 0.515 259 D N -0.821 119.589 120.400 0.017 0.000 2.720 259 D HA 0.115 4.754 4.640 -0.001 0.000 0.239 259 D C -1.574 174.717 176.300 -0.015 0.000 1.218 259 D CA -0.446 53.559 54.000 0.009 0.000 0.748 259 D CB 1.988 42.796 40.800 0.013 0.000 1.387 259 D HN -0.347 nan 8.370 nan 0.000 0.438 260 V N 3.007 122.902 119.914 -0.032 0.000 2.435 260 V HA 0.543 4.663 4.120 -0.001 0.000 0.290 260 V C 0.231 176.283 176.094 -0.069 0.000 1.030 260 V CA -0.625 61.619 62.300 -0.094 0.000 0.881 260 V CB 1.388 33.076 31.823 -0.226 0.000 0.983 260 V HN 0.441 nan 8.190 nan 0.000 0.445 261 I N 3.123 123.641 120.570 -0.088 0.000 2.336 261 I HA 0.339 4.509 4.170 -0.001 0.000 0.292 261 I C 0.615 176.689 176.117 -0.071 0.000 0.991 261 I CA -0.111 61.139 61.300 -0.084 0.000 1.227 261 I CB 1.715 39.639 38.000 -0.126 0.000 1.366 261 I HN 0.554 nan 8.210 nan 0.000 0.466 262 S N 4.984 120.658 115.700 -0.043 0.000 2.579 262 S HA 0.153 4.623 4.470 -0.001 0.000 0.275 262 S C -0.042 174.536 174.600 -0.037 0.000 1.345 262 S CA -0.468 57.720 58.200 -0.020 0.000 1.031 262 S CB 0.601 63.798 63.200 -0.005 0.000 0.892 262 S HN 0.504 nan 8.310 nan 0.000 0.529 263 E N 1.500 121.690 120.200 -0.018 0.000 2.222 263 E HA 0.381 4.730 4.350 -0.001 0.000 0.267 263 E C -2.423 174.154 176.600 -0.039 0.000 0.963 263 E CA -2.290 54.096 56.400 -0.024 0.000 0.837 263 E CB 0.573 30.276 29.700 0.004 0.000 1.183 263 E HN 0.300 nan 8.360 nan 0.000 0.403 264 P HA -0.079 nan 4.420 nan 0.000 0.270 264 P C -0.556 176.675 177.300 -0.114 0.000 1.221 264 P CA -0.346 62.699 63.100 -0.092 0.000 0.788 264 P CB 0.359 31.984 31.700 -0.125 0.000 0.904 265 L N 1.588 122.740 121.223 -0.118 0.000 2.559 265 L HA 0.238 4.578 4.340 -0.001 0.000 0.274 265 L C 1.463 178.115 176.870 -0.364 0.000 1.205 265 L CA 2.196 56.942 54.840 -0.157 0.000 0.907 265 L CB -0.996 41.005 42.059 -0.098 0.000 1.153 265 L HN 0.796 nan 8.230 nan 0.000 0.490 266 G N 2.162 110.565 108.800 -0.661 0.000 2.258 266 G HA2 0.089 4.049 3.960 -0.001 0.000 0.233 266 G HA3 0.089 4.049 3.960 -0.001 0.000 0.233 266 G C 0.734 175.394 174.900 -0.401 0.000 1.006 266 G CA -0.148 44.344 45.100 -1.014 0.000 0.620 266 G HN 2.000 nan 8.290 nan 0.000 0.511 267 G N -1.617 107.041 108.800 -0.237 0.000 2.428 267 G HA2 0.498 4.458 3.960 -0.001 0.000 0.681 267 G HA3 0.498 4.458 3.960 -0.001 0.000 0.681 267 G C 0.836 175.673 174.900 -0.105 0.000 1.340 267 G CA 0.863 45.949 45.100 -0.023 0.000 0.915 267 G HN 1.833 nan 8.290 nan 0.000 0.645 268 A N 0.524 123.387 122.820 0.072 0.000 1.971 268 A HA -0.199 4.121 4.320 -0.001 0.000 0.222 268 A C 2.045 179.665 177.584 0.061 0.000 1.182 268 A CA 2.803 54.895 52.037 0.092 0.000 0.649 268 A CB -1.006 18.118 19.000 0.207 0.000 0.818 268 A HN 1.958 nan 8.150 nan 0.000 0.458 269 H N -1.338 117.733 119.070 0.001 0.000 2.545 269 H HA 0.043 4.600 4.556 0.001 0.000 0.282 269 H C 1.097 176.400 175.328 -0.041 0.000 1.020 269 H CA 1.315 57.348 56.048 -0.025 0.000 1.243 269 H CB -0.246 29.504 29.762 -0.020 0.000 1.377 269 H HN 0.336 nan 8.280 nan 0.000 0.581 270 K N 0.452 120.562 120.400 -0.482 0.000 2.228 270 K HA -0.016 4.304 4.320 -0.001 0.000 0.202 270 K C 0.031 176.520 176.600 -0.184 0.000 1.051 270 K CA 0.505 56.576 56.287 -0.359 0.000 0.960 270 K CB 0.404 32.657 32.500 -0.413 0.000 0.743 270 K HN 0.312 nan 8.250 nan 0.000 0.458 271 D N -0.312 120.000 120.400 -0.147 0.000 2.445 271 D HA 0.169 4.809 4.640 -0.001 0.000 0.236 271 D C 0.814 177.047 176.300 -0.111 0.000 1.315 271 D CA -0.120 53.808 54.000 -0.120 0.000 0.924 271 D CB 0.111 40.839 40.800 -0.119 0.000 1.447 271 D HN -0.178 nan 8.370 nan 0.000 0.532 272 I N 0.992 121.493 120.570 -0.115 0.000 2.163 272 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 272 I C 2.332 178.259 176.117 -0.317 0.000 1.085 272 I CA 1.001 62.228 61.300 -0.123 0.000 1.347 272 I CB 0.083 38.005 38.000 -0.130 0.000 1.044 272 I HN 0.433 nan 8.210 nan 0.000 0.408 273 E N 0.885 120.753 120.200 -0.554 0.000 2.058 273 E HA -0.327 4.022 4.350 -0.001 0.000 0.194 273 E C 2.263 178.632 176.600 -0.385 0.000 0.997 273 E CA 1.627 57.548 56.400 -0.798 0.000 0.801 273 E CB -0.120 29.259 29.700 -0.535 0.000 0.746 273 E HN 0.451 nan 8.360 nan 0.000 0.450 274 Q N 0.031 119.692 119.800 -0.232 0.000 2.084 274 Q HA -0.284 4.056 4.340 -0.001 0.000 0.202 274 Q C 2.261 178.174 176.000 -0.145 0.000 0.978 274 Q CA 1.914 57.623 55.803 -0.156 0.000 0.844 274 Q CB -0.073 28.594 28.738 -0.118 0.000 0.898 274 Q HN 0.191 nan 8.270 nan 0.000 0.426 275 Q N 0.334 120.063 119.800 -0.117 0.000 2.077 275 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 275 Q C 1.820 177.706 176.000 -0.191 0.000 0.989 275 Q CA 2.326 58.070 55.803 -0.098 0.000 0.853 275 Q CB -0.613 28.157 28.738 0.052 0.000 0.907 275 Q HN 0.472 nan 8.270 nan 0.000 0.418 276 A N 0.048 122.782 122.820 -0.144 0.000 1.908 276 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 276 A C 2.138 179.589 177.584 -0.220 0.000 1.181 276 A CA 1.627 53.564 52.037 -0.166 0.000 0.627 276 A CB -0.839 18.153 19.000 -0.013 0.000 0.818 276 A HN 0.470 nan 8.150 nan 0.000 0.445 277 L N -0.990 120.123 121.223 -0.184 0.000 2.093 277 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 277 L C 3.071 179.831 176.870 -0.183 0.000 1.085 277 L CA 0.970 55.715 54.840 -0.158 0.000 0.755 277 L CB -0.619 41.370 42.059 -0.116 0.000 0.904 277 L HN 0.440 nan 8.230 nan 0.000 0.435 278 A N 0.440 123.145 122.820 -0.192 0.000 1.902 278 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 278 A C 2.227 179.641 177.584 -0.284 0.000 1.181 278 A CA 1.392 53.313 52.037 -0.194 0.000 0.623 278 A CB -0.571 18.330 19.000 -0.165 0.000 0.818 278 A HN 0.334 nan 8.150 nan 0.000 0.443 279 I N -0.576 119.749 120.570 -0.409 0.000 2.179 279 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 279 I C 2.557 178.187 176.117 -0.813 0.000 1.088 279 I CA 1.857 62.753 61.300 -0.674 0.000 1.357 279 I CB -0.282 37.234 38.000 -0.806 0.000 1.051 279 I HN 0.383 nan 8.210 nan 0.000 0.409 280 K N 0.623 120.682 120.400 -0.569 0.000 2.032 280 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 280 K C 2.369 178.836 176.600 -0.223 0.000 1.048 280 K CA 2.002 58.040 56.287 -0.414 0.000 0.927 280 K CB -0.156 32.173 32.500 -0.285 0.000 0.712 280 K HN 0.148 nan 8.250 nan 0.000 0.441 281 S N -0.133 115.456 115.700 -0.184 0.000 2.356 281 S HA -0.151 4.318 4.470 -0.001 0.000 0.223 281 S C 1.982 176.553 174.600 -0.048 0.000 1.032 281 S CA 1.355 59.500 58.200 -0.091 0.000 1.005 281 S CB -0.362 62.786 63.200 -0.088 0.000 0.867 281 S HN 0.482 nan 8.310 nan 0.000 0.449 282 A N 0.988 123.748 122.820 -0.100 0.000 1.902 282 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 282 A C 1.924 179.606 177.584 0.163 0.000 1.181 282 A CA 1.499 53.526 52.037 -0.018 0.000 0.623 282 A CB -1.003 17.942 19.000 -0.091 0.000 0.818 282 A HN 0.581 nan 8.150 nan 0.000 0.443 283 F N 0.156 120.096 119.950 -0.015 0.000 2.069 283 F HA -0.164 4.364 4.527 0.001 0.000 0.298 283 F C 2.620 178.508 175.800 0.146 0.000 1.113 283 F CA 1.009 59.065 58.000 0.093 0.000 1.214 283 F CB -1.274 37.622 39.000 -0.173 0.000 0.978 283 F HN 0.042 nan 8.300 nan 0.000 0.474 284 V N 0.165 120.229 119.914 0.251 0.000 2.287 284 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 284 V C 2.657 178.841 176.094 0.150 0.000 1.053 284 V CA 1.898 64.303 62.300 0.174 0.000 1.027 284 V CB -1.508 30.370 31.823 0.091 0.000 0.646 284 V HN 0.345 nan 8.190 nan 0.000 0.447 285 A N -0.763 122.128 122.820 0.117 0.000 1.877 285 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 285 A C 2.191 179.837 177.584 0.103 0.000 1.186 285 A CA 1.698 53.788 52.037 0.088 0.000 0.620 285 A CB -0.509 18.527 19.000 0.060 0.000 0.822 285 A HN 0.546 nan 8.150 nan 0.000 0.443 286 Q N -0.865 119.018 119.800 0.138 0.000 2.050 286 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 286 Q C 2.109 178.175 176.000 0.111 0.000 0.980 286 Q CA 1.436 57.313 55.803 0.124 0.000 0.840 286 Q CB -0.780 28.050 28.738 0.154 0.000 0.898 286 Q HN 0.568 nan 8.270 nan 0.000 0.424 287 L N 1.533 122.853 121.223 0.163 0.000 2.083 287 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 287 L C 1.766 178.694 176.870 0.096 0.000 1.083 287 L CA 2.117 57.033 54.840 0.128 0.000 0.752 287 L CB -0.734 41.467 42.059 0.236 0.000 0.899 287 L HN 0.135 nan 8.230 nan 0.000 0.433 288 D N -1.312 119.149 120.400 0.103 0.000 2.144 288 D HA -0.198 4.442 4.640 -0.001 0.000 0.199 288 D C 2.312 178.645 176.300 0.056 0.000 0.984 288 D CA 1.216 55.262 54.000 0.077 0.000 0.834 288 D CB -0.022 40.822 40.800 0.074 0.000 0.955 288 D HN 0.513 nan 8.370 nan 0.000 0.465 289 S N -0.744 114.988 115.700 0.053 0.000 2.500 289 S HA -0.107 4.362 4.470 -0.001 0.000 0.239 289 S C 1.709 176.329 174.600 0.033 0.000 0.989 289 S CA 0.629 58.852 58.200 0.040 0.000 0.951 289 S CB -0.449 62.773 63.200 0.038 0.000 0.759 289 S HN 0.399 nan 8.310 nan 0.000 0.523 290 L N 0.143 121.386 121.223 0.034 0.000 2.640 290 L HA 0.371 4.711 4.340 -0.001 0.000 0.230 290 L C 2.356 179.243 176.870 0.027 0.000 1.123 290 L CA 0.129 54.983 54.840 0.025 0.000 0.900 290 L CB -0.189 41.877 42.059 0.012 0.000 1.146 290 L HN 0.180 nan 8.230 nan 0.000 0.484 291 E N 1.412 121.633 120.200 0.035 0.000 2.130 291 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 291 E C 2.204 178.823 176.600 0.031 0.000 0.998 291 E CA 1.925 58.347 56.400 0.038 0.000 0.806 291 E CB 0.002 29.728 29.700 0.043 0.000 0.738 291 E HN 0.465 nan 8.360 nan 0.000 0.459 292 S N -0.792 114.924 115.700 0.027 0.000 2.527 292 S HA 0.063 4.532 4.470 -0.001 0.000 0.222 292 S C 0.852 175.464 174.600 0.020 0.000 0.985 292 S CA -0.141 58.073 58.200 0.023 0.000 0.921 292 S CB -0.238 62.975 63.200 0.021 0.000 0.772 292 S HN 0.131 nan 8.310 nan 0.000 0.529 293 L N 3.344 124.579 121.223 0.020 0.000 2.349 293 L HA 0.341 4.680 4.340 -0.001 0.000 0.275 293 L C 0.969 177.848 176.870 0.015 0.000 1.115 293 L CA -0.620 54.230 54.840 0.017 0.000 0.820 293 L CB 0.897 42.966 42.059 0.017 0.000 1.135 293 L HN 0.321 nan 8.230 nan 0.000 0.445 294 S N 3.025 118.732 115.700 0.012 0.000 2.617 294 S HA 0.203 4.672 4.470 -0.001 0.000 0.259 294 S C 1.158 175.762 174.600 0.007 0.000 1.301 294 S CA -0.487 57.719 58.200 0.009 0.000 0.984 294 S CB 0.993 64.197 63.200 0.006 0.000 0.954 294 S HN 0.633 nan 8.310 nan 0.000 0.572 295 R N 0.463 120.965 120.500 0.004 0.000 2.094 295 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 295 R C 1.732 178.032 176.300 -0.000 0.000 1.137 295 R CA 2.195 58.295 56.100 0.001 0.000 0.943 295 R CB -0.574 29.724 30.300 -0.004 0.000 0.850 295 R HN 0.706 nan 8.270 nan 0.000 0.433 296 D N 0.177 120.575 120.400 -0.004 0.000 2.144 296 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 296 D C 1.671 177.970 176.300 -0.002 0.000 0.978 296 D CA 1.162 55.157 54.000 -0.007 0.000 0.833 296 D CB -0.057 40.734 40.800 -0.015 0.000 0.961 296 D HN 0.402 nan 8.370 nan 0.000 0.470 297 E N 0.382 120.584 120.200 0.003 0.000 2.150 297 E HA -0.056 4.293 4.350 -0.001 0.000 0.193 297 E C 2.333 178.947 176.600 0.023 0.000 0.985 297 E CA 0.233 56.639 56.400 0.010 0.000 0.814 297 E CB 0.101 29.807 29.700 0.011 0.000 0.752 297 E HN 0.299 nan 8.360 nan 0.000 0.466 298 I N 1.128 121.710 120.570 0.020 0.000 2.286 298 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 298 I C 2.490 178.632 176.117 0.043 0.000 1.115 298 I CA 0.834 62.149 61.300 0.026 0.000 1.392 298 I CB -0.253 37.755 38.000 0.013 0.000 1.065 298 I HN 0.099 nan 8.210 nan 0.000 0.418 299 A N 0.704 123.548 122.820 0.040 0.000 1.872 299 A HA -0.238 4.081 4.320 -0.001 0.000 0.214 299 A C 2.181 179.827 177.584 0.104 0.000 1.187 299 A CA 1.797 53.871 52.037 0.062 0.000 0.614 299 A CB -0.907 18.114 19.000 0.036 0.000 0.826 299 A HN 0.490 nan 8.150 nan 0.000 0.442 300 N N -0.027 118.713 118.700 0.067 0.000 2.149 300 N HA -0.243 4.497 4.740 -0.001 0.000 0.188 300 N C 1.514 177.117 175.510 0.155 0.000 1.019 300 N CA 1.899 54.999 53.050 0.084 0.000 0.857 300 N CB -0.242 38.249 38.487 0.006 0.000 0.997 300 N HN 0.555 nan 8.380 nan 0.000 0.426 301 D N 0.316 120.780 120.400 0.107 0.000 2.123 301 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 301 D C 2.274 178.652 176.300 0.131 0.000 0.992 301 D CA 1.034 55.093 54.000 0.098 0.000 0.833 301 D CB -0.035 40.801 40.800 0.061 0.000 0.954 301 D HN 0.173 nan 8.370 nan 0.000 0.455 302 R N -1.315 119.283 120.500 0.162 0.000 2.090 302 R HA -0.072 4.268 4.340 -0.001 0.000 0.228 302 R C 2.141 178.618 176.300 0.295 0.000 1.110 302 R CA 0.869 57.103 56.100 0.223 0.000 0.973 302 R CB -0.422 30.003 30.300 0.207 0.000 0.869 302 R HN 0.271 nan 8.270 nan 0.000 0.440 303 F N 2.001 122.025 119.950 0.123 0.000 2.069 303 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 303 F C 2.141 178.004 175.800 0.106 0.000 1.113 303 F CA 1.692 59.760 58.000 0.112 0.000 1.214 303 F CB -0.004 39.032 39.000 0.060 0.000 0.978 303 F HN -0.006 nan 8.300 nan 0.000 0.474 304 E N 0.683 121.075 120.200 0.321 0.000 2.110 304 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 304 E C 2.154 178.755 176.600 0.002 0.000 0.988 304 E CA 1.266 57.766 56.400 0.167 0.000 0.804 304 E CB -0.530 29.271 29.700 0.169 0.000 0.745 304 E HN 0.511 nan 8.360 nan 0.000 0.458 305 K N -0.039 120.348 120.400 -0.021 0.000 1.991 305 K HA -0.157 4.163 4.320 -0.001 0.000 0.212 305 K C 2.052 178.454 176.600 -0.330 0.000 1.049 305 K CA 1.498 57.669 56.287 -0.194 0.000 0.932 305 K CB -0.202 32.141 32.500 -0.261 0.000 0.717 305 K HN 0.006 nan 8.250 nan 0.000 0.441 306 F N 0.439 120.325 119.950 -0.108 0.000 2.270 306 F HA 0.056 4.583 4.527 -0.001 0.000 0.295 306 F C 2.525 178.211 175.800 -0.190 0.000 1.087 306 F CA 0.777 58.696 58.000 -0.135 0.000 1.365 306 F CB -0.238 38.682 39.000 -0.133 0.000 1.056 306 F HN 0.030 nan 8.300 nan 0.000 0.506 307 R N 1.175 121.571 120.500 -0.174 0.000 2.127 307 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 307 R C 0.628 176.870 176.300 -0.097 0.000 1.134 307 R CA 1.784 57.725 56.100 -0.266 0.000 0.975 307 R CB -0.957 29.013 30.300 -0.550 0.000 0.865 307 R HN 0.289 nan 8.270 nan 0.000 0.447 308 N N -0.766 117.892 118.700 -0.070 0.000 2.251 308 N HA 0.215 4.955 4.740 -0.001 0.000 0.217 308 N C -0.787 174.709 175.510 -0.024 0.000 1.124 308 N CA -0.152 52.885 53.050 -0.022 0.000 0.843 308 N CB 0.577 39.053 38.487 -0.019 0.000 1.024 308 N HN 0.136 nan 8.380 nan 0.000 0.501 309 I N 1.037 121.587 120.570 -0.033 0.000 2.342 309 I HA 0.499 4.668 4.170 -0.001 0.000 0.291 309 I C 0.635 176.769 176.117 0.028 0.000 1.010 309 I CA -0.321 60.962 61.300 -0.029 0.000 1.308 309 I CB 1.053 39.020 38.000 -0.056 0.000 1.400 309 I HN 0.044 nan 8.210 nan 0.000 0.488 310 G N 3.790 112.611 108.800 0.035 0.000 2.326 310 G HA2 0.195 4.155 3.960 -0.001 0.000 0.478 310 G HA3 0.195 4.155 3.960 -0.001 0.000 0.478 310 G C -1.079 173.866 174.900 0.075 0.000 1.551 310 G CA -0.666 44.486 45.100 0.086 0.000 0.946 310 G HN 0.734 nan 8.290 nan 0.000 0.671 311 S N 0.118 115.849 115.700 0.052 0.000 2.502 311 S HA 0.947 5.416 4.470 -0.001 0.000 0.304 311 S C -0.602 174.013 174.600 0.024 0.000 1.097 311 S CA -0.478 57.675 58.200 -0.079 0.000 1.045 311 S CB 1.780 64.927 63.200 -0.089 0.000 1.019 311 S HN 2.069 nan 8.310 nan 0.000 0.481 312 Y N -0.400 119.891 120.300 -0.015 0.000 2.638 312 Y HA 0.774 5.324 4.550 -0.001 0.000 0.335 312 Y C -1.556 174.338 175.900 -0.010 0.000 1.155 312 Y CA -1.698 56.394 58.100 -0.013 0.000 1.046 312 Y CB 0.780 39.232 38.460 -0.014 0.000 1.303 312 Y HN 0.590 nan 8.280 nan 0.000 0.460 313 I N 2.718 123.385 120.570 0.162 0.000 2.362 313 I HA 0.274 4.443 4.170 -0.001 0.000 0.289 313 I C 0.015 176.231 176.117 0.164 0.000 0.994 313 I CA -0.723 60.632 61.300 0.091 0.000 1.158 313 I CB 1.340 39.365 38.000 0.042 0.000 1.315 313 I HN 0.599 nan 8.210 nan 0.000 0.451 314 E N 0.000 120.293 120.200 0.155 0.000 2.725 314 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 314 E CA 0.000 56.485 56.400 0.142 0.000 0.976 314 E CB 0.000 29.774 29.700 0.124 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440